3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 343602
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N(C1CCN(CC1)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cccc(c1)CCC(O)(C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,23)11-8-15-6-5-7-16(14-15)18(22)21(4)17-9-12-20(3)13-10-17/h5-7,14,17,23H,8-13H2,1-4H3
• InChIKey: DZVCZWBRXCRRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-(1-methyl-4-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94577295
• LogD (pH = 7.4): 0.7983543
• Log P: 1.9610761
• 摩尔折射率: 95.6098 cm^3
• 极化性: 36.59877 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5