3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 679173
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C)C
• InChI: InChI=1S/C21H32N2O3/c1-15(2)13-16-5-7-17(8-6-16)21(26)23-12-11-19(22(3)4)18(14-23)9-10-20(24)25/h5-8,15,18-19H,9-14H2,1-4H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: JEUITBOKVCYERL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[4-(2-methylpropyl)benzoyl]piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(4-isobutylbenzoyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1081448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29102215
• LogD (pH = 7.4): 0.3040818
• Log P: 0.30444306
• 摩尔折射率: 104.4565 cm^3
• 极化性: 40.171036 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: 2.43
• LOG S: -3.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7