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

• ChemBase编号: 347149
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c27-21-7-13-25(14-8-21)22(28)19-4-2-10-26(17-19)20-5-11-24(12-6-20)16-18-3-1-9-23-15-18/h1,3,9,15,19-21,27H,2,4-8,10-14,16-17H2
• InChIKey: LSKMWOBBLKFYQX-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}piperidin-4-ol
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6900077
• LogD (pH = 7.4): -2.7633498
• Log P: -0.088736504
• 摩尔折射率: 111.4627 cm^3
• 极化性: 43.42729 Å^3
• 极化表面积: 59.91 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: 0.38
• LOG S: -1.04
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4