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

• ChemBase编号: 641622
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: C(=O)(N(CC1CN(C(C)C)CCC1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CC(N1CCCC(C1)CN(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C22H36N2O2/c1-17(2)24-13-7-9-19(16-24)15-23(5)21(25)20-10-6-8-18(14-20)11-12-22(3,4)26/h6,8,10,14,17,19,26H,7,9,11-13,15-16H2,1-5H3
• InChIKey: BNTRQZOBYSSNNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12961288
• LogD (pH = 7.4): 1.2085835
• Log P: 3.2366166
• 摩尔折射率: 109.4964 cm^3
• 极化性: 42.129833 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.5
• LOG S: -3.96
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7