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

• ChemBase编号: 778643
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2c(c(OC)ccc2)O)CCC1)C
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)12-16-20-21-18(23(16)3)13-7-6-10-24(11-13)19(26)14-8-5-9-15(27-4)17(14)25/h5,8-9,13,25H,6-7,10-12H2,1-4H3
• InChIKey: WMRFPJUTVGNTHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.718519
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13020976
• LogD (pH = 7.4): 1.0966134
• Log P: 1.1679937
• 摩尔折射率: 105.3942 cm^3
• 极化性: 39.1317 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.56
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5