3-[(3R,4S)-4-(dimethylamino)-1-(quinoline-4-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 394338
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c1-22(2)18-10-12-23(13-14(18)7-8-19(24)25)20(26)16-9-11-21-17-6-4-3-5-15(16)17/h3-6,9,11,14,18H,7-8,10,12-13H2,1-2H3,(H,24,25)/t14-,18+/m1/s1
• InChIKey: FZKWMCNOJFKZSR-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(quinoline-4-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(quinolin-4-ylcarbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.166872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2431353
• LogD (pH = 7.4): -1.2278519
• Log P: -1.2275347
• 摩尔折射率: 99.586 cm^3
• 极化性: 39.50113 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.35
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5