N-(3-chloro-4-fluorophenyl)-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 355961
• 分子式: C25H28ClFN2O2
• 平均质量: 442.9534232
• 单一同位素质量: 442.18233405
• SMILES: C(#CCCO)c1ccc(CN2CCC(CCC(=O)Nc3cc(c(cc3)F)Cl)CC2)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)CCC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C25H28ClFN2O2/c26-23-17-22(9-10-24(23)27)28-25(31)11-8-20-12-14-29(15-13-20)18-21-6-4-19(5-7-21)3-1-2-16-30/h4-7,9-10,17,20,30H,2,8,11-16,18H2,(H,28,31)
• InChIKey: HANCKTJHVKYQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.119724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5384617
• LogD (pH = 7.4): 3.0694766
• Log P: 4.7971272
• 摩尔折射率: 122.66 cm^3
• 极化性: 46.917213 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.7
• LOG S: -6.46
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 9