N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 491203
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C27H33N5O3/c1-20-8-4-5-9-22(20)18-24(30(2)25(33)19-32-15-7-14-29-32)21-11-16-31(17-12-21)27(34)23-10-6-13-28-26(23)35-3/h4-10,13-15,21,24H,11-12,16-19H2,1-3H3
• InChIKey: QZEDDJSWZKTAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8932347
• LogD (pH = 7.4): 2.8934088
• Log P: 2.893411
• Molar Refractivity: 146.5712 cm^3
• Polarizability: 51.447964 Å^3
• Polar Surface Area: 80.56 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: 2.88
• LOG S: -4.77
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7