6-ethyl-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 832475
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C19H25N3O2/c1-3-13-4-5-17-15(9-13)16(8-12(2)22-17)19(24)21-10-14-6-7-20-11-18(14)23/h4-5,8-9,14,18,20,23H,3,6-7,10-11H2,1-2H3,(H,21,24)/t14-,18+/m0/s1
• InChIKey: YPCRRQFLQVBKPA-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459988
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8002379
• LogD (pH = 7.4): -0.63873786
• Log P: 1.3655891
• 摩尔折射率: 94.4252 cm^3
• 极化性: 37.620846 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4