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

• ChemBase编号: 575138
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O/c27-22(25-11-2-1-3-12-25)20-7-5-13-26(18-20)21-8-14-24(15-9-21)17-19-6-4-10-23-16-19/h4,6,10,16,20-21H,1-3,5,7-9,11-15,17-18H2
• InChIKey: WUVURMBNYSZFIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1577013
• LogD (pH = 7.4): -1.2310433
• Log P: 1.44357
• 摩尔折射率: 109.8804 cm^3
• 极化性: 42.81433 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: 1.91
• LOG S: -2.23
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4