3-[(3R,4S)-4-(dimethylamino)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 412924
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C20H25FN4O3/c1-24(2)17-8-9-25(12-14(17)6-7-18(26)27)20(28)16-11-22-23-19(16)13-4-3-5-15(21)10-13/h3-5,10-11,14,17H,6-9,12H2,1-2H3,(H,22,23)(H,26,27)/t14-,17+/m1/s1
• InChIKey: TYXMBNUKVNOUCJ-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0893784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9180276
• LogD (pH = 7.4): -0.9058435
• Log P: -0.905289
• 摩尔折射率: 104.3327 cm^3
• 极化性: 40.32809 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.64
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6