4-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}but-3-yn-1-ol

• ChemBase编号: 349383
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)N(CCc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C27H36N2O3/c1-28(17-15-23-13-14-26(31-2)27(19-23)32-3)25-8-6-16-29(21-25)20-24-11-9-22(10-12-24)7-4-5-18-30/h9-14,19,25,30H,5-6,8,15-18,20-21H2,1-3H3
• InChIKey: HXPJQJGROQUKIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}but-3-yn-1-ol
• IUPAC传统名: 4-{4-[(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)methyl]phenyl}but-3-yn-1-ol
• 别名: 4-[4-({3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}methyl)phenyl]-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.372021
• LogD (pH = 7.4): 1.8451612
• Log P: 4.091799
• 摩尔折射率: 129.3278 cm^3
• 极化性: 50.671814 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.88
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9