N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 845973
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nc2c(c1)cc(cc2)C)C)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C19H25N3O2/c1-13-5-6-18-15(10-13)11-17(14(2)21-18)19(24)20-7-9-22-8-3-4-16(23)12-22/h5-6,10-11,16,23H,3-4,7-9,12H2,1-2H3,(H,20,24)
• InChIKey: KPGISDDCMBTRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2,6-dimethylquinoline-3-carboxamide
• 别名: N-[2-(3-hydroxy-1-piperidinyl)ethyl]-2,6-dimethyl-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.458757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56528234
• LogD (pH = 7.4): 1.1547002
• Log P: 1.6441154
• 摩尔折射率: 95.1097 cm^3
• 极化性: 37.61993 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.59
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4