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

• ChemBase编号: 542548
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3c(nccc3)OC)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C27H33N5O4/c1-30-14-12-23(29-30)27(34)31(2)24(18-19-7-5-8-21(17-19)35-3)20-10-15-32(16-11-20)26(33)22-9-6-13-28-25(22)36-4/h5-9,12-14,17,20,24H,10-11,15-16,18H2,1-4H3
• InChIKey: DOBHRNCYHHYJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.787703
• LogD (pH = 7.4): 2.7877674
• Log P: 2.7877681
• 摩尔折射率: 148.7928 cm^3
• 极化性: 51.93106 Å^3
• 极化表面积: 89.79 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: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -5.07
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 6