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

• ChemBase编号: 616079
• 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(N2CCC(CC2)CO)cc1)C
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15(2)27-23-14)4-3-9-21-20(26)17-5-6-19(22-12-17)24-10-7-16(13-25)8-11-24/h5-6,12,16,25H,3-4,7-11,13H2,1-2H3,(H,21,26)
• InChIKey: CKSCCUAGGZABJT-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-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-[4-(hydroxymethyl)-1-piperidinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.558831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3745276
• LogD (pH = 7.4): 1.4629694
• Log P: 1.4642314
• 摩尔折射率: 106.3124 cm^3
• 极化性: 38.999603 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: 1.21
• LOG S: -5.67
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 7