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

• ChemBase编号: 662848
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)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)CCn1cnc2c1cccc2
• InChI: InChI=1S/C20H28N4O3/c1-22(2)17-9-11-23(13-15(17)7-8-20(26)27)19(25)10-12-24-14-21-16-5-3-4-6-18(16)24/h3-6,14-15,17H,7-13H2,1-2H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: RQVMTIIXFHSPIV-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2719994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.141785
• LogD (pH = 7.4): -1.8236263
• Log P: -1.8218489
• 摩尔折射率: 102.9997 cm^3
• 极化性: 41.098705 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7