N-cycloheptyl-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide

• ChemBase编号: 435285
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: c1(C(=O)NC2CCCCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCCCCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O3/c1-29-22-12-13-24(23(18-22)25(28)26-19-8-4-2-3-5-9-19)30-21-14-16-27(17-15-21)20-10-6-7-11-20/h12-13,18-21H,2-11,14-17H2,1H3,(H,26,28)
• InChIKey: HMBBUWKURXSUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• IUPAC传统名: N-cycloheptyl-2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzamide
• 别名: N-cycloheptyl-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.835548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98461086
• LogD (pH = 7.4): 2.3049357
• Log P: 4.357567
• 摩尔折射率: 120.439 cm^3
• 极化性: 47.0012 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: 4.88
• LOG S: -5.6
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5