N-cyclopropyl-2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 626614
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(C2CC(CCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C1CCCC(C1)(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O3/c1-24(2)12-4-5-18(16-24)26-13-10-19(11-14-26)29-22-15-20(28-3)8-9-21(22)23(27)25-17-6-7-17/h8-9,15,17-19H,4-7,10-14,16H2,1-3H3,(H,25,27)
• InChIKey: JXOAXKOAXNATJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-{[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxy}-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(3,3-dimethylcyclohexyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15283932
• LogD (pH = 7.4): 1.0783654
• Log P: 3.610927
• 摩尔折射率: 115.6597 cm^3
• 极化性: 45.1594 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.36
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5