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

• ChemBase编号: 390038
• 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)CC3CCCC3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C27H38N4O3/c1-29-14-13-24(28-29)27(33)30(2)25(18-21-9-6-10-23(17-21)34-3)22-11-15-31(16-12-22)26(32)19-20-7-4-5-8-20/h6,9-10,13-14,17,20,22,25H,4-5,7-8,11-12,15-16,18-19H2,1-3H3
• InChIKey: VQIJDWWOCGYLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.572013
• LogD (pH = 7.4): 3.572015
• Log P: 3.572015
• 摩尔折射率: 144.6788 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: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -5.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7