1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 347625
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: C(=O)(c1c2c(ncc1)ccc(c2)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccnc2c1cc(C)cc2)Cc1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-17-7-8-22-21(15-17)20(9-12-25-22)24(28)26-13-10-19(11-14-26)23(27)16-18-5-3-2-4-6-18/h2-9,12,15,19,23,27H,10-11,13-14,16H2,1H3
• InChIKey: IOROFJZGEUZLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(6-methylquinoline-4-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(6-methyl-4-quinolinyl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7927165
• LogD (pH = 7.4): 3.7938614
• Log P: 3.793876
• 摩尔折射率: 111.4724 cm^3
• 极化性: 43.875977 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.71
• LOG S: -4.25
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4