3-[(3R,4S)-1-[3-(3-chlorophenyl)propanoyl]-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 357122
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCc2cc(Cl)ccc2)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)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-21(2)17-10-11-22(13-15(17)7-9-19(24)25)18(23)8-6-14-4-3-5-16(20)12-14/h3-5,12,15,17H,6-11,13H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: CIZRVDRZPFBMQP-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3663735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38063434
• LogD (pH = 7.4): -0.35658386
• Log P: -0.35644814
• 摩尔折射率: 99.1219 cm^3
• 极化性: 38.665657 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: 2.67
• LOG S: -4.15
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7