3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 416050
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H23N5O/c1-15-6-2-3-8-17(15)10-9-16-7-4-12-24(14-16)19(26)18-22-20-21-11-5-13-25(20)23-18/h2-3,5-6,8,11,13,16H,4,7,9-10,12,14H2,1H3
• InChIKey: ZEEKKKIYDXBTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0109115
• LogD (pH = 7.4): 4.0109115
• Log P: 4.0109115
• 摩尔折射率: 113.0894 cm^3
• 极化性: 37.809654 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4