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

• ChemBase编号: 839302
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H36N4O/c1-22(2,3)17-25-13-9-20(10-14-25)26-12-6-7-18(16-26)21(27)24-15-19-8-4-5-11-23-19/h4-5,8,11,18,20H,6-7,9-10,12-17H2,1-3H3,(H,24,27)
• InChIKey: ACHUOHJFFTWAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6145074
• LogD (pH = 7.4): -1.1933973
• Log P: 2.0733037
• 摩尔折射率: 110.4618 cm^3
• 极化性: 43.54829 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: -2.7
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6