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

• ChemBase编号: 455818
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O/c26-21(24-10-1-2-11-24)19-6-4-12-25(17-19)20-7-13-23(14-8-20)16-18-5-3-9-22-15-18/h3,5,9,15,19-20H,1-2,4,6-8,10-14,16-17H2
• InChIKey: FAZXWNBJFSKQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-(pyridin-3-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): -3.6022696
• LogD (pH = 7.4): -1.675612
• Log P: 0.9990014
• 摩尔折射率: 105.2794 cm^3
• 极化性: 40.970657 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