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

• ChemBase编号: 786998
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1C[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)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H25N5O3/c1-22(2)16-9-10-23(11-14(16)7-8-18(25)26)19(27)15-5-3-4-6-17(15)24-13-20-12-21-24/h3-6,12-14,16H,7-11H2,1-2H3,(H,25,26)/t14-,16+/m1/s1
• InChIKey: GCQPYUUGZPBXSE-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.072558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9981985
• LogD (pH = 7.4): -1.9862123
• Log P: -1.9858294
• 摩尔折射率: 103.2005 cm^3
• 极化性: 39.10234 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.94
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6