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

• ChemBase编号: 517504
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: C(=O)(C1CN(Cc2ccc(C#CCCO)cc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H27NO3/c1-28-23-9-4-7-21(16-23)24(27)22-8-5-14-25(18-22)17-20-12-10-19(11-13-20)6-2-3-15-26/h4,7,9-13,16,22,26H,3,5,8,14-15,17-18H2,1H3
• InChIKey: ZMQODXLKBQWDQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1780896
• LogD (pH = 7.4): 2.9499536
• Log P: 3.735384
• 摩尔折射率: 110.3117 cm^3
• 极化性: 43.064255 Å^3
• 极化表面积: 49.77 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.15
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7