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

• ChemBase编号: 623573
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccco1)NCc1ccccn1
• InChI: InChI=1S/C22H28N4O3/c27-21(24-15-18-6-1-2-10-23-18)17-5-3-11-26(16-17)19-8-12-25(13-9-19)22(28)20-7-4-14-29-20/h1-2,4,6-7,10,14,17,19H,3,5,8-9,11-13,15-16H2,(H,24,27)
• InChIKey: WAQVDNRMGDUKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.076744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7708833
• LogD (pH = 7.4): -1.3805032
• Log P: 0.59231514
• 摩尔折射率: 109.6521 cm^3
• 极化性: 42.117485 Å^3
• 极化表面积: 78.68 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: 0.57
• LOG S: -1.28
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5