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

• ChemBase编号: 383584
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccoc1C)NCc1ccccn1
• InChI: InChI=1S/C23H30N4O3/c1-17-21(9-14-30-17)23(29)26-12-7-20(8-13-26)27-11-4-5-18(16-27)22(28)25-15-19-6-2-3-10-24-19/h2-3,6,9-10,14,18,20H,4-5,7-8,11-13,15-16H2,1H3,(H,25,28)
• InChIKey: HUVJIZAHHPEZSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5048466
• LogD (pH = 7.4): -1.14681
• Log P: 0.87187535
• 摩尔折射率: 114.9243 cm^3
• 极化性: 43.877758 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: 0.86
• LOG S: -1.63
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 5