4-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 334337
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C27H36N2O3/c1-21-22(2)27(32-3)12-11-25(21)19-29-15-14-28(20-26(29)13-17-31)18-24-9-7-23(8-10-24)6-4-5-16-30/h7-12,26,30-31H,5,13-20H2,1-3H3
• InChIKey: TXOFRDZCQLXWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9491942
• LogD (pH = 7.4): 2.7097297
• Log P: 3.7801871
• 摩尔折射率: 129.8397 cm^3
• 极化性: 50.53278 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.93
• LOG S: -2.78
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9