N-[2-(3-methoxyphenyl)-1-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 738179
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)Cc3cn(cc3)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C27H35N5O3/c1-29-12-8-21(19-29)18-26(33)32-14-9-22(10-15-32)25(17-20-6-5-7-23(16-20)35-4)31(3)27(34)24-11-13-30(2)28-24/h5-8,11-13,16,19,22,25H,9-10,14-15,17-18H2,1-4H3
• InChIKey: IKVXWTCYSQIFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8523786
• LogD (pH = 7.4): 2.85238
• Log P: 2.85238
• Molar Refractivity: 147.8799 cm^3
• Polarizability: 51.81179 Å^3
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -5.21
• Polar Surface Area: 72.6 Å^2
• Rotatable Bonds: 7