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

• ChemBase编号: 598798
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C22H36N4O/c1-22(2,3)17-25-12-8-20(9-13-25)26-11-5-7-19(16-26)21(27)24-15-18-6-4-10-23-14-18/h4,6,10,14,19-20H,5,7-9,11-13,15-17H2,1-3H3,(H,24,27)
• InChIKey: FTYIRHBFMPVUNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4812765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7562044
• LogD (pH = 7.4): -1.2937243
• Log P: 1.9918319
• 摩尔折射率: 110.984 cm^3
• 极化性: 43.54743 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6