3-[4-(2-phenylethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 614315
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-22(20-16-19-8-4-5-9-21(19)23-17-20)25-14-12-24(13-15-25)11-10-18-6-2-1-3-7-18/h1-3,6-7,16-17H,4-5,8-15H2
• InChIKey: LXJLPXBAPJWEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-phenylethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 3-[4-(2-phenylethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinoline
• 别名: 3-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5736759
• LogD (pH = 7.4): 3.0510135
• Log P: 3.23999
• 摩尔折射率: 105.249 cm^3
• 极化性: 40.119442 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4