[6-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyridin-2-yl]methanol

• ChemBase编号: 526032
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2nc(CO)ccc2)CCC1)C
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C18H26N6O2/c1-22(2)11-16-20-21-17(23(16)3)13-6-5-9-24(10-13)18(26)15-8-4-7-14(12-25)19-15/h4,7-8,13,25H,5-6,9-12H2,1-3H3
• InChIKey: NTOLRQQJWPOMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.140727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5761292
• LogD (pH = 7.4): -0.5896569
• Log P: -0.5384698
• 摩尔折射率: 100.7149 cm^3
• 极化性: 37.56965 Å^3

Provided by Chembridge

• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: -1.68
• LOG S: -1.69