4-(piperidin-1-yl)-1-[2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 689366
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(c(nc(c2sccc2)cc1)N1CCCC1)C(=O)N1CCC(N2CCCCC2)(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1(CCN(CC1)C(=O)c1ccc(nc1N1CCCC1)c1cccs1)N1CCCCC1
• InChI: InChI=1S/C25H33N5O2S/c26-24(32)25(30-14-2-1-3-15-30)10-16-29(17-11-25)23(31)19-8-9-20(21-7-6-18-33-21)27-22(19)28-12-4-5-13-28/h6-9,18H,1-5,10-17H2,(H2,26,32)
• InChIKey: XGFQJYKPFVKCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)-1-[2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(piperidin-1-yl)-1-[2-(pyrrolidin-1-yl)-6-(thiophen-2-yl)pyridine-3-carbonyl]piperidine-4-carboxamide
• 别名: 1'-{[2-(1-pyrrolidinyl)-6-(2-thienyl)-3-pyridinyl]carbonyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 15.621802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22598337
• LogD (pH = 7.4): 1.998949
• Log P: 2.7484486
• 摩尔折射率: 132.2498 cm^3
• 极化性: 51.190174 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.47
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5