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

• ChemBase编号: 437357
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)C)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)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H27FN2O3/c1-13-10-16(20)6-4-14(13)11-18(23)22-9-8-17(21(2)3)15(12-22)5-7-19(24)25/h4,6,10,15,17H,5,7-9,11-12H2,1-3H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: JWIBJCUQQIDFII-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2157674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76607186
• LogD (pH = 7.4): -0.74916106
• Log P: -0.74887794
• 摩尔折射率: 94.9737 cm^3
• 极化性: 36.39448 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.08
• LOG S: -3.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6