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

• ChemBase编号: 413908
• 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)C(c3ccccc3)C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C(c1ccccc1)C
• InChI: InChI=1S/C29H36N4O3/c1-21(23-10-6-5-7-11-23)28(34)33-17-13-24(14-18-33)27(20-22-9-8-12-25(19-22)36-4)32(3)29(35)26-15-16-31(2)30-26/h5-12,15-16,19,21,24,27H,13-14,17-18,20H2,1-4H3
• InChIKey: PHPCLSUEACYHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2-phenylpropanoyl)-4-piperidinyl]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): 4.0918045
• LogD (pH = 7.4): 4.091806
• Log P: 4.091806
• 摩尔折射率: 152.7989 cm^3
• 极化性: 54.179947 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7