4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide

• ChemBase编号: 788703
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(CCC(Oc2c(cc(C(=O)N)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)N
• InChI: InChI=1S/C18H26N2O3/c1-22-17-12-13(18(19)21)6-7-16(17)23-15-8-10-20(11-9-15)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H2,19,21)
• InChIKey: GJWBXYITVJSKNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide
• 别名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.247626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4730898
• LogD (pH = 7.4): -0.12702437
• Log P: 1.8900516
• 摩尔折射率: 89.9271 cm^3
• 极化性: 34.841133 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.83
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5