2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 391608
• 分子式: C24H38N2O4
• 平均质量: 418.56952
• 单一同位素质量: 418.28315771
• SMILES: c1(C(=O)N(C(C)C)CCOC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)C(C)C
• InChI: InChI=1S/C24H38N2O4/c1-18(2)26(15-16-28-3)24(27)22-17-21(29-4)9-10-23(22)30-20-11-13-25(14-12-20)19-7-5-6-8-19/h9-10,17-20H,5-8,11-16H2,1-4H3
• InChIKey: VJKNJYXJWFYHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-isopropyl-5-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-isopropyl-5-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30887735
• LogD (pH = 7.4): 1.0121782
• Log P: 3.063811
• 摩尔折射率: 119.9314 cm^3
• 极化性: 46.581436 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.09
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6