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

• ChemBase编号: 661695
• 分子式: C25H29NO4
• 平均质量: 407.50206
• 单一同位素质量: 407.20965841
• SMILES: C(=O)(C1CN(Cc2ccc(C#CCCO)cc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H29NO4/c1-29-23-13-12-21(16-24(23)30-2)25(28)22-7-5-14-26(18-22)17-20-10-8-19(9-11-20)6-3-4-15-27/h8-13,16,22,27H,4-5,7,14-15,17-18H2,1-2H3
• InChIKey: XCODPQLIKBLGHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.54962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0703195
• LogD (pH = 7.4): 2.8385718
• Log P: 3.5777125
• 摩尔折射率: 116.7749 cm^3
• 极化性: 45.574383 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.22
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7