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

• ChemBase编号: 614371
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)C2CCOCC2)CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCOCC1)NCc1ccccn1
• InChI: InChI=1S/C23H34N4O3/c28-22(25-16-20-5-1-2-10-24-20)19-4-3-11-27(17-19)21-6-12-26(13-7-21)23(29)18-8-14-30-15-9-18/h1-2,5,10,18-19,21H,3-4,6-9,11-17H2,(H,25,28)
• InChIKey: RKLQUHREELSHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2938201
• LogD (pH = 7.4): -1.979103
• Log P: 0.09889986
• 摩尔折射率: 115.3414 cm^3
• 极化性: 45.033154 Å^3
• 极化表面积: 74.77 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: 0.05
• LOG S: -2.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5