4-(3-hydroxy-3-methylbutyl)-N-[(1-methylpiperidin-2-yl)methyl]benzamide

• ChemBase编号: 591929
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(NCC1N(C)CCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN1CCCCC1CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,23)12-11-15-7-9-16(10-8-15)18(22)20-14-17-6-4-5-13-21(17)3/h7-10,17,23H,4-6,11-14H2,1-3H3,(H,20,22)
• InChIKey: GBICZFVMDCRIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(1-methylpiperidin-2-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(1-methyl-2-piperidinyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.969443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.053158928
• LogD (pH = 7.4): 1.7198735
• Log P: 2.6393716
• 摩尔折射率: 95.0933 cm^3
• 极化性: 36.598953 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6