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

• ChemBase编号: 542898
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C2CCN(CC2)C2CCOCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C22H34N4O2/c27-22(24-17-18-2-1-9-23-16-18)19-3-10-25(11-4-19)20-5-12-26(13-6-20)21-7-14-28-15-8-21/h1-2,9,16,19-21H,3-8,10-15,17H2,(H,24,27)
• InChIKey: PYHFFDSELLKDGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5001144
• LogD (pH = 7.4): -2.9334075
• Log P: 0.17480648
• 摩尔折射率: 111.4712 cm^3
• 极化性: 43.500053 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5