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

• ChemBase编号: 680394
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: N1(C2(CNC(=O)c3cc(CCC(O)(C)C)ccc3)CCCC2)CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)14-11-19-9-8-10-20(17-19)21(26)24-18-23(12-4-5-13-23)25-15-6-3-7-16-25/h8-10,17,27H,3-7,11-16,18H2,1-2H3,(H,24,26)
• InChIKey: GGJLYKVRYLFRMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5432758
• LogD (pH = 7.4): 1.9909022
• Log P: 3.8580751
• 摩尔折射率: 111.7259 cm^3
• 极化性: 43.241096 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: 3.57
• LOG S: -4.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7