1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-(3-methoxyphenyl)piperidine

• ChemBase编号: 690535
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N1C(c2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-14(2)25-18(22-23-20(25)21-13)19(26)24-10-5-4-9-17(24)15-7-6-8-16(12-15)27-3/h6-8,11-12,17H,4-5,9-10H2,1-3H3
• InChIKey: NAROOZKPLADMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-(3-methoxyphenyl)piperidine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-2-(3-methoxyphenyl)piperidine
• 别名: 3-{[2-(3-methoxyphenyl)piperidin-1-yl]carbonyl}-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3302466
• LogD (pH = 7.4): 1.330247
• Log P: 1.330247
• 摩尔折射率: 105.984 cm^3
• 极化性: 38.505573 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3