3-{[1-(3-cyclopentylpropyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 377436
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC2)CCCC2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CCCC1CCCC1)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O3/c1-28-22-11-8-19(24(27)25-20-9-10-20)17-23(22)29-21-12-15-26(16-13-21)14-4-7-18-5-2-3-6-18/h8,11,17-18,20-21H,2-7,9-10,12-16H2,1H3,(H,25,27)
• InChIKey: RWZOCLNFLSJBIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4997567
• LogD (pH = 7.4): 2.088642
• Log P: 3.7054884
• 摩尔折射率: 116.0448 cm^3
• 极化性: 45.158817 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 4.13
• LOG S: -5.32
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8