N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 637796
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(=O)cc(C(=O)NCCN2C(CO)CCCC2)ccn1C
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C15H23N3O3/c1-17-8-5-12(10-14(17)20)15(21)16-6-9-18-7-3-2-4-13(18)11-19/h5,8,10,13,19H,2-4,6-7,9,11H2,1H3,(H,16,21)
• InChIKey: SXTUOHAYCGWGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxopyridine-4-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.992938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3488877
• LogD (pH = 7.4): -1.5754014
• Log P: -0.668999
• 摩尔折射率: 81.7837 cm^3
• 极化性: 31.000254 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.38
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5