3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 744728
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(c2c(CNC(=O)CCc3c(onc3C)C)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(14(2)26-22-13)7-8-18(25)21-11-15-5-3-9-20-19(15)23-10-4-6-16(24)12-23/h3,5,9,16,24H,4,6-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: FHNNCPUEFVMZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-4-isoxazolyl)-N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4726461
• LogD (pH = 7.4): 1.1295153
• Log P: 1.1525377
• 摩尔折射率: 100.57 cm^3
• 极化性: 37.37206 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -4.07
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6