N-(3-hydroxy-2,2-dimethylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 703792
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(CC(C(=O)NCC(CO)(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-22(2,17-27)16-24-21(28)19-4-3-11-26(15-19)20-7-12-25(13-8-20)14-18-5-9-23-10-6-18/h5-6,9-10,19-20,27H,3-4,7-8,11-17H2,1-2H3,(H,24,28)
• InChIKey: AFBORIHNHDTDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.960899
• LogD (pH = 7.4): -2.0339866
• Log P: 0.7110607
• 摩尔折射率: 112.7587 cm^3
• 极化性: 44.156338 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.2
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7