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

• ChemBase编号: 481321
• 分子式: C22H35ClN2O2
• 平均质量: 394.9785
• 单一同位素质量: 394.23870605
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)C
• InChI: InChI=1S/C22H35ClN2O2/c1-6-7-12-24(5)21(26)17-8-9-20(19(23)15-17)27-18-10-13-25(14-11-18)16-22(2,3)4/h8-9,15,18H,6-7,10-14,16H2,1-5H3
• InChIKey: BIEAWQHLVAZDQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.416013
• LogD (pH = 7.4): 2.9261055
• Log P: 4.690621
• 摩尔折射率: 113.6648 cm^3
• 极化性: 44.140522 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6