4-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 461245
• 分子式: C24H26ClNO2
• 平均质量: 395.92174
• 单一同位素质量: 395.16520676
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2ccc(C#CCCO)cc2)CCC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C24H26ClNO2/c1-18-15-22(25)11-12-23(18)24(28)21-6-4-13-26(17-21)16-20-9-7-19(8-10-20)5-2-3-14-27/h7-12,15,21,27H,3-4,6,13-14,16-17H2,1H3
• InChIKey: WANLQXQWCAYCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: (4-chloro-2-methylphenyl){1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• 极化性: 44.17101 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 15.551274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4747188
• LogD (pH = 7.4): 4.2452292
• Log P: 5.0105214
• 摩尔折射率: 113.6945 cm^3

Provided by Chembridge

• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.29