1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azocane

• ChemBase编号: 457979
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCCCCC1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O/c29-24(27-13-4-2-1-3-5-14-27)22-9-7-15-28(20-22)23-10-16-26(17-11-23)19-21-8-6-12-25-18-21/h6,8,12,18,22-23H,1-5,7,9-11,13-17,19-20H2
• InChIKey: NNARMSWJVHMLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azocane
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azocane
• 别名: 3-(azocan-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): -2.2685645
• LogD (pH = 7.4): -0.341906
• Log P: 2.3327074
• 摩尔折射率: 119.0824 cm^3
• 极化性: 46.502415 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: 3.03
• LOG S: -3.39
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4