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

• ChemBase编号: 508620
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H34N4O2/c27-21-7-14-25(15-8-21)22(28)19-2-1-11-26(17-19)20-5-12-24(13-6-20)16-18-3-9-23-10-4-18/h3-4,9-10,19-21,27H,1-2,5-8,11-17H2
• InChIKey: NRWKODFLVJVYQO-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}piperidin-4-ol
• IUPAC传统名: 1-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}piperidin-4-ol
• 别名: 1-{[1'-(pyridin-4-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): -4.77962
• LogD (pH = 7.4): -2.7918813
• Log P: -0.088736504
• 摩尔折射率: 111.4627 cm^3
• 极化性: 43.427036 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