3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase编号: 380756
• 分子式: C20H31ClN2O2S
• 平均质量: 398.99034
• 单一同位素质量: 398.17947692
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCCSC
• Canonical SMILES: CSCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C20H31ClN2O2S/c1-20(2,3)14-23-10-7-16(8-11-23)25-18-6-5-15(13-17(18)21)19(24)22-9-12-26-4/h5-6,13,16H,7-12,14H2,1-4H3,(H,22,24)
• InChIKey: XTBXUTOXCJGSOW-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-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(methylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.68029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66054165
• LogD (pH = 7.4): 2.1702695
• Log P: 3.9354148
• 摩尔折射率: 112.0204 cm^3
• 极化性: 43.521122 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.25
• LOG S: -5.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7