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

• ChemBase编号: 600045
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(cc(cc2)OC)O)CC1)CN(C)C)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)12-17-20-21-18(23(17)3)13-7-9-24(10-8-13)19(26)15-6-5-14(27-4)11-16(15)25/h5-6,11,13,25H,7-10,12H2,1-4H3
• InChIKey: FDBDDCIDDGUMNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.101435
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.027379531
• LogD (pH = 7.4): 0.88134444
• Log P: 0.8599979
• 摩尔折射率: 105.5482 cm^3
• 极化性: 39.12975 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: 0.98
• LOG S: -2.18
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5