3-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 761407
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H25N5O3/c1-11-8-12(2)19-17(25)16(11)18(26)23-6-4-13(5-7-23)9-14-20-21-15(10-24)22(14)3/h8,13,24H,4-7,9-10H2,1-3H3,(H,19,25)
• InChIKey: NIXFNWXFVDQKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine-1-carbonyl)-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-[(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.033288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2784164
• LogD (pH = 7.4): -1.2782054
• Log P: -1.278112
• 摩尔折射率: 100.8589 cm^3
• 极化性: 36.719555 Å^3
• 极化表面积: 100.35 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: 5
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.31
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4