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

• ChemBase编号: 318541
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)CC3CCCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C28H40N4O3/c1-30-15-14-25(29-30)28(34)31(2)26(19-22-10-7-11-24(18-22)35-3)23-12-16-32(17-13-23)27(33)20-21-8-5-4-6-9-21/h7,10-11,14-15,18,21,23,26H,4-6,8-9,12-13,16-17,19-20H2,1-3H3
• InChIKey: KJMGPNFYKHIXCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(2-cyclohexylacetyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-[1-[1-(cyclohexylacetyl)-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): 4.0165815
• LogD (pH = 7.4): 4.0165834
• Log P: 4.0165834
• 摩尔折射率: 149.2798 cm^3
• 极化性: 53.0687 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: 2.95
• LOG S: -5.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7