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

• ChemBase编号: 491203
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8932347
• LogD (pH = 7.4): 2.8934088
• Log P: 2.893411
• 摩尔折射率: 146.5712 cm^3
• 极化性: 51.447964 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.77
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7