N-tert-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 838954
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC(C)(C)C
• InChI: InChI=1S/C21H34N4O/c1-21(2,3)23-20(26)18-5-4-12-25(16-18)19-8-13-24(14-9-19)15-17-6-10-22-11-7-17/h6-7,10-11,18-19H,4-5,8-9,12-16H2,1-3H3,(H,23,26)
• InChIKey: WISCZMXBDBZBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.938575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2529767
• LogD (pH = 7.4): -1.1860796
• Log P: 1.4234875
• 摩尔折射率: 106.6473 cm^3
• 极化性: 41.703 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.47
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5