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

• ChemBase编号: 451257
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)C3CCCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H38N4O3/c1-29-15-14-24(28-29)27(33)30(2)25(19-20-8-7-11-23(18-20)34-3)21-12-16-31(17-13-21)26(32)22-9-5-4-6-10-22/h7-8,11,14-15,18,21-22,25H,4-6,9-10,12-13,16-17,19H2,1-3H3
• InChIKey: WOEQSCFBSDWGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1-cyclohexanecarbonylpiperidin-4-yl)-2-(3-methoxyphenyl)ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-[1-(cyclohexylcarbonyl)-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): 3.8279796
• LogD (pH = 7.4): 3.8279822
• Log P: 3.8279822
• 摩尔折射率: 144.7047 cm^3
• 极化性: 51.228462 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: 2.34
• LOG S: -4.72
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6