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

• ChemBase编号: 749783
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H33N5O/c24-16-19-5-14-27(15-6-19)23(29)21-2-1-11-28(18-21)22-7-12-26(13-8-22)17-20-3-9-25-10-4-20/h3-4,9-10,19,21-22H,1-2,5-8,11-15,17-18H2
• InChIKey: HBVXDMMFOOFDSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9666202
• LogD (pH = 7.4): -1.9788815
• Log P: 0.7242634
• 摩尔折射率: 115.0996 cm^3
• 极化性: 44.491924 Å^3
• 极化表面积: 63.47 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.67
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4