3-chloro-4-{[1-(cyclobutylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

• ChemBase编号: 624611
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC3CCC3)CC2)cc1)Cl)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C20H29ClN2O3/c1-25-12-9-22-20(24)16-5-6-19(18(21)13-16)26-17-7-10-23(11-8-17)14-15-3-2-4-15/h5-6,13,15,17H,2-4,7-12,14H2,1H3,(H,22,24)
• InChIKey: VJZIGAMRNHVEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(cyclobutylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(cyclobutylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(cyclobutylmethyl)piperidin-4-yl]oxy}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.74505204
• Log P: 2.6989121
• 摩尔折射率: 104.3387 cm^3
• 极化性: 40.43902 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.659845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6452604

Provided by Chembridge

• Log P: 3.67
• LOG S: -5.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1