3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 359495
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-20(2)17-9-10-21(13-15(17)5-8-18(23)24)19(25)14-3-6-16(7-4-14)26-12-11-22/h3-4,6-7,15,17,22H,5,8-13H2,1-2H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: ZCKWNJLMHJPLSH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{4-[(2-hydroxyethyl)thio]benzoyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0208225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7176348
• LogD (pH = 7.4): -1.7070962
• Log P: -1.7066844
• 摩尔折射率: 104.9191 cm^3
• 极化性: 40.25124 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.5
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8