3-(3-phenylpiperazine-1-carbonyl)-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 742842
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H23N3O/c24-20(17-12-16-8-4-5-9-18(16)22-13-17)23-11-10-21-19(14-23)15-6-2-1-3-7-15/h1-3,6-7,12-13,19,21H,4-5,8-11,14H2
• InChIKey: GNMBGOYUTVHCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenylpiperazine-1-carbonyl)-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-(3-phenylpiperazine-1-carbonyl)-5,6,7,8-tetrahydroquinoline
• 别名: 3-[(3-phenylpiperazin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8790706
• LogD (pH = 7.4): 2.4111147
• Log P: 2.6280477
• 摩尔折射率: 94.8695 cm^3
• 极化性: 36.506046 Å^3

Provided by Chembridge

• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.24