N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine

• ChemBase ID: 762392
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)[nH]nc(c1)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2[nH]nc(c2)C)C)ccc1OC
• InChI: InChI=1S/C21H30N4O3/c1-15-12-18(23-22-15)21(26)25-10-5-6-17(14-25)24(2)11-9-16-7-8-19(27-3)20(13-16)28-4/h7-8,12-13,17H,5-6,9-11,14H2,1-4H3,(H,22,23)
• InChIKey: PRSUHTKLIZARLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-3-amine
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.893073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3389447
• LogD (pH = 7.4): 0.29692912
• Log P: 1.4984033
• Molar Refractivity: 110.6105 cm^3
• Polarizability: 41.82834 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.72
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 7