3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 774031
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C18H27N3O3S/c1-20(2)16-9-10-21(12-13(16)7-8-17(22)23)18(24)19-14-5-4-6-15(11-14)25-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,19,24)(H,22,23)/t13-,16+/m1/s1
• InChIKey: HOKZFEKOYSTUAD-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-{[3-(methylsulfanyl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-({[3-(methylthio)phenyl]amino}carbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0765986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7158582
• LogD (pH = 7.4): -0.7037666
• Log P: -0.7033854
• 摩尔折射率: 102.8849 cm^3
• 极化性: 39.120644 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6