N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 596866
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N(CCC(c2ccccc2)O)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)CCC(c1ccccc1)O
• InChI: InChI=1S/C20H24N2O2/c1-22(12-11-19(23)15-7-3-2-4-8-15)20(24)17-13-16-9-5-6-10-18(16)21-14-17/h2-4,7-8,13-14,19,23H,5-6,9-12H2,1H3
• InChIKey: GDAVANCEHATWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4909058
• LogD (pH = 7.4): 2.5332642
• Log P: 2.533834
• 摩尔折射率: 95.2718 cm^3
• 极化性: 36.320274 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.51
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5