3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 422508
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c(nccc2)ccc1C)CN1C[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)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H29N3O2/c1-15-6-8-19-17(5-4-11-22-19)18(15)14-24-12-10-20(23(2)3)16(13-24)7-9-21(25)26/h4-6,8,11,16,20H,7,9-10,12-14H2,1-3H3,(H,25,26)/t16-,20+/m1/s1
• InChIKey: BNGUPRLZFRDWBJ-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(6-methylquinolin-5-yl)methyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2622914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.43152
• LogD (pH = 7.4): -0.66727614
• Log P: -0.11070143
• 摩尔折射率: 104.2981 cm^3
• 极化性: 41.81918 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.74
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6