N-{[1-(dimethylamino)cyclohexyl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 358478
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C(=O)(NCC1(N(C)C)CCCCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C21H34N2O2/c1-20(2,25)15-12-17-8-10-18(11-9-17)19(24)22-16-21(23(3)4)13-6-5-7-14-21/h8-11,25H,5-7,12-16H2,1-4H3,(H,22,24)
• InChIKey: LGAWMRBTCVICIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-4-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.966991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0744989
• LogD (pH = 7.4): 1.3813453
• Log P: 3.4522777
• 摩尔折射率: 104.1849 cm^3
• 极化性: 40.286026 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7