3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 848877
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N4O/c24-19(16-13-15-3-1-2-4-18(15)21-14-16)23-11-9-22(10-12-23)17-5-7-20-8-6-17/h5-8,13-14H,1-4,9-12H2
• InChIKey: YSJCZZHSISUEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(pyridin-4-yl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8746493
• LogD (pH = 7.4): 1.0651152
• Log P: 1.9003034
• 摩尔折射率: 94.223 cm^3
• 极化性: 35.213737 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2