5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-4-yl)benzamide

• ChemBase编号: 861415
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: c1(C(=O)N(C2CCOCC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(C1CCOCC1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H33ClN2O3/c1-25(18-10-14-28-15-11-18)23(27)21-16-17(24)6-7-22(21)29-20-8-12-26(13-9-20)19-4-2-3-5-19/h6-7,16,18-20H,2-5,8-15H2,1H3
• InChIKey: LUYULSUPMUSIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-4-yl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-(oxan-4-yl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30593836
• LogD (pH = 7.4): 1.0322198
• Log P: 3.0603058
• 摩尔折射率: 116.5376 cm^3
• 极化性: 45.205215 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.48
• LOG S: -4.26
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5