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

• ChemBase编号: 612795
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H36N4O/c28-23(26-12-3-1-2-4-13-26)21-8-6-14-27(19-21)22-9-15-25(16-10-22)18-20-7-5-11-24-17-20/h5,7,11,17,21-22H,1-4,6,8-10,12-16,18-19H2
• InChIKey: PFEFBXCYNKNCSU-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}azepane
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azepane
• 别名: 3-(azepan-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): -2.713133
• LogD (pH = 7.4): -0.78647465
• Log P: 1.8881387
• 摩尔折射率: 114.4814 cm^3
• 极化性: 44.658257 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: 2.47
• LOG S: -2.81
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4