3-[(3R,4S)-4-(dimethylamino)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 677575
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H26N6O3/c1-13-20-21-22-25(13)16-6-4-5-14(11-16)19(28)24-10-9-17(23(2)3)15(12-24)7-8-18(26)27/h4-6,11,15,17H,7-10,12H2,1-3H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: SVNUUSQSFGHCMK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1907883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2409074
• LogD (pH = 7.4): -2.2249725
• Log P: -2.2246695
• 摩尔折射率: 107.0403 cm^3
• 极化性: 40.01512 Å^3
• 极化表面积: 104.45 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: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -3.1
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6