1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 362853
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C1CCN(C(=O)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c28-22(20-6-1-2-7-20)27-13-8-21(9-14-27)23(29)26-12-4-11-25(15-16-26)18-19-5-3-10-24-17-19/h3,5,10,17,20-21H,1-2,4,6-9,11-16,18H2
• InChIKey: VTPSYGNGSSBUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(1-cyclopentanecarbonylpiperidine-4-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-{[1-(cyclopentylcarbonyl)-4-piperidinyl]carbonyl}-4-(3-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65676934
• LogD (pH = 7.4): 0.9251083
• Log P: 1.2133975
• 摩尔折射率: 114.2292 cm^3
• 极化性: 44.33174 Å^3
• 极化表面积: 56.75 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: 1.49
• LOG S: -2.08
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4