1-phenyl-4-[2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine

• ChemBase编号: 516688
• 分子式: C24H26N4OS
• 平均质量: 418.55444
• 单一同位素质量: 418.18273247
• SMILES: c1(c(nc(c2cscc2)cc1)N1CCCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1cscc1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H26N4OS/c29-24(28-15-13-26(14-16-28)20-6-2-1-3-7-20)21-8-9-22(19-10-17-30-18-19)25-23(21)27-11-4-5-12-27/h1-3,6-10,17-18H,4-5,11-16H2
• InChIKey: RJHLDOSIOUUCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine
• IUPAC传统名: 1-phenyl-4-[2-(pyrrolidin-1-yl)-6-(thiophen-3-yl)pyridine-3-carbonyl]piperazine
• 别名: 1-phenyl-4-{[2-(1-pyrrolidinyl)-6-(3-thienyl)-3-pyridinyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.68366
• LogD (pH = 7.4): 4.7132344
• Log P: 4.713622
• 摩尔折射率: 123.4746 cm^3
• 极化性: 47.026226 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -6.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4