1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane

• ChemBase编号: 486734
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: C(=O)(N1CCCCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H40N4O/c1-21-8-7-9-23(26-21)20-27-16-12-24(13-17-27)28-18-10-22(11-19-28)25(30)29-14-5-3-2-4-6-15-29/h7-9,22,24H,2-6,10-20H2,1H3
• InChIKey: LAMNKLCBGQNCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane
• IUPAC传统名: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane
• 别名: 4-(1-azocanylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6224598
• LogD (pH = 7.4): 0.06481084
• Log P: 2.389642
• 摩尔折射率: 123.3057 cm^3
• 极化性: 48.2698 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: 1.92
• LOG S: -2.28
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4