N-cyclopropyl-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 689543
• 分子式: C26H30N2O
• 平均质量: 386.5292
• 单一同位素质量: 386.23581359
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(CCC(=O)NC3CC3)CCC2)cccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C26H30N2O/c29-26(27-25-15-16-25)17-13-22-9-6-18-28(19-22)20-24-11-5-4-10-23(24)14-12-21-7-2-1-3-8-21/h1-5,7-8,10-11,22,25H,6,9,13,15-20H2,(H,27,29)
• InChIKey: HLAXWOALHPNKRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.60268
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6432528
• LogD (pH = 7.4): 3.3333144
• Log P: 4.7022443
• 摩尔折射率: 113.8484 cm^3
• 极化性: 45.907944 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.38
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8