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

• ChemBase编号: 739197
• 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)OC)cc1)C
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H28N4O3/c1-14-18(15(2)27-23-14)5-4-10-21-20(25)16-6-7-19(22-13-16)24-11-8-17(26-3)9-12-24/h6-7,13,17H,4-5,8-12H2,1-3H3,(H,21,25)
• InChIKey: VRSQKFBDAOGNDG-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-methoxypiperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-(4-methoxypiperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(4-methoxy-1-piperidinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.557356
• LogD (pH = 7.4): 1.6454998
• Log P: 1.6467571
• 摩尔折射率: 106.2456 cm^3
• 极化性: 39.070286 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.17
• LOG S: -5.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6