4-(3-hydroxy-3-methylbutyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide

• ChemBase编号: 768903
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C2(CNC(=O)c3ccc(cc3)CCC(O)(C)C)CCCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C22H34N2O2/c1-21(2,26)14-11-18-7-9-19(10-8-18)20(25)23-17-22(12-3-4-13-22)24-15-5-6-16-24/h7-10,26H,3-6,11-17H2,1-2H3,(H,23,25)
• InChIKey: QGSTUSKUBVXEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.966989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.057761434
• LogD (pH = 7.4): 1.4218737
• Log P: 3.4135065
• 摩尔折射率: 107.1249 cm^3
• 极化性: 41.397377 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: 3.0
• LOG S: -4.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7