3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 333068
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C23H34N2O2/c26-23(24-20-12-13-20)14-11-18-6-5-15-25(16-18)17-19-7-1-4-10-22(19)27-21-8-2-3-9-21/h1,4,7,10,18,20-21H,2-3,5-6,8-9,11-17H2,(H,24,26)
• InChIKey: NYVNFUYGGPMKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{[2-(cyclopentyloxy)phenyl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-{1-[2-(cyclopentyloxy)benzyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.573669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92574686
• LogD (pH = 7.4): 2.6814694
• Log P: 3.7782056
• 摩尔折射率: 108.8882 cm^3
• 极化性: 42.86263 Å^3
• 极化表面积: 41.57 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: 3.66
• LOG S: -4.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8