N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 365738
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)NC(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-11-19(21(27)23(3)15(14)2)20(26)22-17-7-9-24(10-8-17)13-16-5-4-6-18(25)12-16/h4-6,11-12,17,25H,7-10,13H2,1-3H3,(H,22,26)
• InChIKey: VEMCOVBSHFOJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.439094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3165623
• LogD (pH = 7.4): 0.44071662
• Log P: 0.9529515
• 摩尔折射率: 107.8809 cm^3
• 极化性: 40.556072 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.22
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4