3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 849826
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(ncc(s1)CN1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C21H29N3O2S/c1-15-6-4-5-7-18(15)21-22-12-17(27-21)14-24-11-10-19(23(2)3)16(13-24)8-9-20(25)26/h4-7,12,16,19H,8-11,13-14H2,1-3H3,(H,25,26)/t16-,19+/m1/s1
• InChIKey: IWUFGBVVOQDFBC-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.473558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0293374
• LogD (pH = 7.4): 0.4177261
• Log P: 0.56817496
• 摩尔折射率: 120.4709 cm^3
• 极化性: 43.23236 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.96
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7