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

• ChemBase编号: 429545
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-25(2)21-14-15-26(16-18(21)12-13-22(27)28)23(29)24-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,18,21H,12-16H2,1-2H3,(H,24,29)(H,27,28)/t18-,21+/m1/s1
• InChIKey: ACFLKRKIHIISEG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(2-phenylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(biphenyl-2-ylamino)carbonyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2340612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29764944
• LogD (pH = 7.4): 0.31530735
• Log P: 0.31557631
• 摩尔折射率: 115.2622 cm^3
• 极化性: 45.17869 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: 2.79
• LOG S: -4.47
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6