3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 413030
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: C(=O)(N(CC1CCN(CC(C)C)CC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C23H38N2O2/c1-18(2)16-25-13-10-20(11-14-25)17-24(5)22(26)21-8-6-7-19(15-21)9-12-23(3,4)27/h6-8,15,18,20,27H,9-14,16-17H2,1-5H3
• InChIKey: SSPDMMCMQGWJRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-methyl-N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.225882
• LogD (pH = 7.4): 1.2783881
• Log P: 3.66598
• 摩尔折射率: 114.172 cm^3
• 极化性: 43.974033 Å^3
• 极化表面积: 43.78 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: 3.07
• LOG S: -4.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8