3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(furan-2-ylmethyl)-N-methylbenzamide

• ChemBase编号: 835272
• 分子式: C23H31ClN2O3
• 平均质量: 418.95684
• 单一同位素质量: 418.20232054
• SMILES: C(=O)(N(Cc1occc1)C)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)Cc1ccco1
• InChI: InChI=1S/C23H31ClN2O3/c1-23(2,3)16-26-11-9-18(10-12-26)29-21-8-7-17(14-20(21)24)22(27)25(4)15-19-6-5-13-28-19/h5-8,13-14,18H,9-12,15-16H2,1-4H3
• InChIKey: XGTJKLDRYBEMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(furan-2-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(furan-2-ylmethyl)-N-methylbenzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-furylmethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87692267
• LogD (pH = 7.4): 2.387137
• Log P: 4.1514416
• 摩尔折射率: 116.7947 cm^3
• 极化性: 45.079636 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.54
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7