N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 454274
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3c(ccc(c3)C)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C29H36N4O3/c1-20-9-10-21(2)25(17-20)28(34)33-15-11-23(12-16-33)27(19-22-7-6-8-24(18-22)36-5)32(4)29(35)26-13-14-31(3)30-26/h6-10,13-14,17-18,23,27H,11-12,15-16,19H2,1-5H3
• InChIKey: NBHHTOFNWVRYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,5-dimethylbenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-[1-(2,5-dimethylbenzoyl)-4-piperidinyl]-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5954957
• LogD (pH = 7.4): 4.595497
• Log P: 4.595497
• 摩尔折射率: 154.2554 cm^3
• 极化性: 53.810184 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -6.17
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6