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

• ChemBase编号: 677379
• 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(Cc2cnccc2)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C22H36N4O2/c1-22(2,17-27)16-24-21(28)19-6-4-10-26(15-19)20-7-11-25(12-8-20)14-18-5-3-9-23-13-18/h3,5,9,13,19-20,27H,4,6-8,10-12,14-17H2,1-2H3,(H,24,28)
• InChIKey: RLEWLRPAUXVHTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8714547
• LogD (pH = 7.4): -2.0059555
• Log P: 0.7110607
• 摩尔折射率: 112.7587 cm^3
• 极化性: 44.156593 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