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

• ChemBase编号: 749254
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCCNCC1
• Canonical SMILES: O=C(N1CCNCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H35N5O/c28-22(26-12-3-9-23-10-15-26)20-5-2-11-27(18-20)21-6-13-25(14-7-21)17-19-4-1-8-24-16-19/h1,4,8,16,20-21,23H,2-3,5-7,9-15,17-18H2
• InChIKey: DFCZKTWSACGNEX-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}-1,4-diazepane
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-1,4-diazepane
• 别名: 3-(1,4-diazepan-1-ylcarbonyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.363223
• LogD (pH = 7.4): -3.8038626
• Log P: 0.11723529
• 摩尔折射率: 113.3592 cm^3
• 极化性: 44.33971 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

Provided by Chembridge

• 质子受体: 5
• 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