N-(3-cyclopentylpropyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 582317
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(C(=O)N(CCCC2CCCC2)C)c(OC2CCN(C(=O)COC)CC2)cccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C24H36N2O4/c1-25(15-7-10-19-8-3-4-9-19)24(28)21-11-5-6-12-22(21)30-20-13-16-26(17-14-20)23(27)18-29-2/h5-6,11-12,19-20H,3-4,7-10,13-18H2,1-2H3
• InChIKey: QVUHWEMUPSSFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-methylbenzamide
• 别名: N-(3-cyclopentylpropyl)-2-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6740441
• LogD (pH = 7.4): 2.6740441
• Log P: 2.6740441
• 摩尔折射率: 117.9917 cm^3
• 极化性: 45.593212 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.88
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8