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

• ChemBase编号: 836843
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)c2c(c3c(C)cccc3)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)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C24H30N2O3/c1-17-8-4-5-9-19(17)20-10-6-7-11-21(20)24(29)26-15-14-22(25(2)3)18(16-26)12-13-23(27)28/h4-11,18,22H,12-16H2,1-3H3,(H,27,28)/t18-,22+/m1/s1
• InChIKey: ORALVTSDPXNYHF-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2424636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75719637
• LogD (pH = 7.4): 0.77521026
• Log P: 0.77547085
• 摩尔折射率: 115.8421 cm^3
• 极化性: 45.610165 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: 2.48
• LOG S: -4.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6