[3-methyl-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 469005
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(c1c2c(nc(c1)C)c(c(cc2)C)C)N1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)c1cc(C)nc2c1ccc(c2C)C
• InChI: InChI=1S/C20H26N2O2/c1-13-6-7-16-17(10-14(2)21-18(16)15(13)3)19(24)22-9-5-8-20(4,11-22)12-23/h6-7,10,23H,5,8-9,11-12H2,1-4H3
• InChIKey: RIYYSNIMPRFLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-methyl-1-(2,7,8-trimethylquinoline-4-carbonyl)piperidin-3-yl]methanol
• 别名: {3-methyl-1-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.078918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8904307
• LogD (pH = 7.4): 2.8995569
• Log P: 2.8996744
• 摩尔折射率: 96.3114 cm^3
• 极化性: 37.863087 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.58
• LOG S: -4.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2