N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 390419
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CCC(CC2)O)cc1)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(14(2)26-22-13)4-3-9-20-19(25)15-5-6-18(21-12-15)23-10-7-16(24)8-11-23/h5-6,12,16,24H,3-4,7-11H2,1-2H3,(H,20,25)
• InChIKey: GIYFQXJWZGIIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-hydroxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-hydroxy-1-piperidinyl)nicotinamide

理论计算性质

Provided by Chembridge

• LOG S: -5.42
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.59

JChem

• 摩尔折射率: 101.4944 cm^3
• 极化性: 37.165176 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
• Acid pKa: 14.510521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9142289
• LogD (pH = 7.4): 1.0023733
• Log P: 1.0036306