3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 654223
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C)C
• InChI: InChI=1S/C17H26ClN3O2/c1-20(2)11-8-19-17(22)13-4-5-16(15(18)12-13)23-14-6-9-21(3)10-7-14/h4-5,12,14H,6-11H2,1-3H3,(H,19,22)
• InChIKey: IUZNUZYQAWMAOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-methyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1826973
• LogD (pH = 7.4): -0.6752441
• Log P: 1.5393863
• 摩尔折射率: 94.7713 cm^3
• 极化性: 36.468204 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.54
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5