4-(4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 823739
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H27N3O2/c24-14-4-1-5-17-6-8-18(9-7-17)15-22-13-10-21-19(16-22)20(25)23-11-2-3-12-23/h6-9,19,21,24H,2-4,10-16H2
• InChIKey: TWFCBIOKAFJULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6374649
• LogD (pH = 7.4): 0.114858925
• Log P: 1.1100162
• 摩尔折射率: 97.5454 cm^3
• 极化性: 38.422626 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.27
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6