4-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 827734
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: N(C(=O)c1ccc(cc1)Cl)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(cc1)Cl)CC1CCCO1
• InChI: InChI=1S/C21H31ClN2O3/c1-26-14-12-23-10-8-17(9-11-23)15-24(16-20-3-2-13-27-20)21(25)18-4-6-19(22)7-5-18/h4-7,17,20H,2-3,8-16H2,1H3
• InChIKey: PEVAUKMFZYVLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-chloro-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-chloro-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37146086
• LogD (pH = 7.4): 1.2932577
• Log P: 2.7343032
• 摩尔折射率: 109.3019 cm^3
• 极化性: 42.274345 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.85
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7