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

• ChemBase编号: 461431
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H35N5O/c28-22(26-13-2-8-23-11-16-26)20-3-1-12-27(18-20)21-6-14-25(15-7-21)17-19-4-9-24-10-5-19/h4-5,9-10,20-21,23H,1-3,6-8,11-18H2
• InChIKey: JVSGMXRMWGINDR-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}-1,4-diazepane
• IUPAC传统名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.79
• LOG S: -1.39
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -7.452835
• LogD (pH = 7.4): -3.832394
• Log P: 0.11723529
• 摩尔折射率: 113.3592 cm^3
• 极化性: 44.339455 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1