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

• ChemBase编号: 555293
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)CSc2c(C)cccc2)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)CSc1ccccc1C
• InChI: InChI=1S/C19H28N2O3S/c1-14-6-4-5-7-17(14)25-13-18(22)21-11-10-16(20(2)3)15(12-21)8-9-19(23)24/h4-7,15-16H,8-13H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: ZUFNNDAOVBEDTD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2003875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75105566
• LogD (pH = 7.4): -0.73475206
• Log P: -0.73445654
• 摩尔折射率: 102.4408 cm^3
• 极化性: 39.756023 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7