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

• ChemBase编号: 520772
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2C(CO)CCCC2)cc1)C
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15(2)27-23-14)7-5-10-21-20(26)16-8-9-19(22-12-16)24-11-4-3-6-17(24)13-25/h8-9,12,17,25H,3-7,10-11,13H2,1-2H3,(H,21,26)
• InChIKey: BKGORTVWSRUSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484262
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8258996
• LogD (pH = 7.4): 1.904495
• Log P: 1.9056022
• 摩尔折射率: 105.8746 cm^3
• 极化性: 38.999424 Å^3
• 极化表面积: 91.49 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: 2
• Log P: 1.85
• LOG S: -5.52
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7