N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 676992
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3nc(ccc3)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C27H33N5O3/c1-19-7-5-10-23(28-19)27(34)32-15-11-21(12-16-32)25(18-20-8-6-9-22(17-20)35-4)31(3)26(33)24-13-14-30(2)29-24/h5-10,13-14,17,21,25H,11-12,15-16,18H2,1-4H3
• InChIKey: XYVGATRZSVKJQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(6-methylpyridine-2-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(6-methyl-2-pyridinyl)carbonyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8681133
• LogD (pH = 7.4): 2.8682013
• Log P: 2.8682024
• 摩尔折射率: 146.2356 cm^3
• 极化性: 51.162422 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -5.07
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6