3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 321883
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-7-9-17(28-15)13-23-19(25)10-8-16-5-4-12-24(14-16)21(26)18-6-3-11-22-20(18)27-2/h3,6-7,9,11,16H,4-5,8,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: RRXUBHFAJQOATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(2-methoxypyridine-3-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(2-methoxypyridin-3-yl)carbonyl]piperidin-3-yl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.460644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6755372
• LogD (pH = 7.4): 1.6756
• Log P: 1.6756011
• 摩尔折射率: 105.9027 cm^3
• 极化性: 40.09807 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.29
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7