2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 455358
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ncccc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H32N4O/c26-21(24-11-3-4-12-24)18-6-5-13-25(16-18)20-8-14-23(15-9-20)17-19-7-1-2-10-22-19/h1-2,7,10,18,20H,3-6,8-9,11-17H2
• InChIKey: OGBWEOUBCYTDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8967602
• LogD (pH = 7.4): -1.5138392
• Log P: 1.0804733
• 摩尔折射率: 104.7572 cm^3
• 极化性: 40.971508 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.64
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4