3-[(3R,4S)-4-(dimethylamino)-1-{[2-(propan-2-yl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 646821
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c(C(C)C)cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)16-7-5-6-8-17(16)21-20(26)23-12-11-18(22(3)4)15(13-23)9-10-19(24)25/h5-8,14-15,18H,9-13H2,1-4H3,(H,21,26)(H,24,25)/t15-,18+/m1/s1
• InChIKey: QMJFRQCTRCNBER-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-{[2-(propan-2-yl)phenyl]carbamoyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-isopropylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[(2-isopropylphenyl)amino]carbonyl}piperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 4.111213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10011844
• LogD (pH = 7.4): -0.086961605
• Log P: -0.08660201
• 摩尔折射率: 104.3168 cm^3
• 极化性: 39.675377 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: 2.37
• LOG S: -3.86
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6