N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 414478
• Molecular Formular: C27H39N5O3
• Molecular Mass: 481.63026
• Monoisotopic Mass: 481.30529013
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)C3N(C)CCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C27H39N5O3/c1-29-14-6-5-10-24(29)27(34)32-16-11-21(12-17-32)25(19-20-8-7-9-22(18-20)35-4)31(3)26(33)23-13-15-30(2)28-23/h7-9,13,15,18,21,24-25H,5-6,10-12,14,16-17,19H2,1-4H3
• InChIKey: XPNZNLOCSMSINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• Synonyms: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2334108
• LogD (pH = 7.4): 1.993524
• Log P: 2.6683009
• Molar Refractivity: 148.8188 cm^3
• Polarizability: 52.756523 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.1
• LOG S: -2.86
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6