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

• ChemBase编号: 833588
• 分子式: C23H24ClNO2
• 平均质量: 381.89516
• 单一同位素质量: 381.14955669
• SMILES: C(=O)(C1CN(Cc2ccc(C#CCCO)cc2)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C23H24ClNO2/c24-22-8-3-6-20(15-22)23(27)21-7-4-13-25(17-21)16-19-11-9-18(10-12-19)5-1-2-14-26/h3,6,8-12,15,21,26H,2,4,7,13-14,16-17H2
• InChIKey: BYNOROIOACOKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5250635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9529818
• LogD (pH = 7.4): 3.7240527
• Log P: 4.4971
• 摩尔折射率: 108.6533 cm^3
• 极化性: 42.40233 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.89
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7