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

• ChemBase编号: 787816
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCCC1)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCCC1)c1ccccc1)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H34N4O/c31-26(30-19-13-22(14-20-30)28-15-5-2-6-16-28)23-11-12-24(21-9-3-1-4-10-21)27-25(23)29-17-7-8-18-29/h1,3-4,9-12,22H,2,5-8,13-20H2
• InChIKey: YSIINQVFSURFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62598526
• LogD (pH = 7.4): 1.900602
• Log P: 4.0721126
• 摩尔折射率: 127.4133 cm^3
• 极化性: 49.513184 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: 3
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4