1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 412184
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)CN2CCN(CCn3ncnc3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H28N6O/c1-17-4-5-19-18(13-17)3-2-6-26(19)20(27)14-24-9-7-23(8-10-24)11-12-25-16-21-15-22-25/h4-5,13,15-16H,2-3,6-12,14H2,1H3
• InChIKey: MQXWALMUEFLCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 6-methyl-1-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}acetyl)-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 17.546694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3202501
• LogD (pH = 7.4): 1.1528608
• Log P: 1.3545802
• 摩尔折射率: 118.6343 cm^3
• 极化性: 40.578888 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5