3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 371746
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C19H30N4O4/c1-3-15-13(2)18(21-20-15)19(26)23-7-6-16(22-8-10-27-11-9-22)14(12-23)4-5-17(24)25/h14,16H,3-12H2,1-2H3,(H,20,21)(H,24,25)/t14-,16+/m1/s1
• InChIKey: HQKZZLGCOVEIJH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6431983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0126286
• LogD (pH = 7.4): -2.166456
• Log P: -2.0148516
• 摩尔折射率: 102.5637 cm^3
• 极化性: 38.783947 Å^3
• 极化表面积: 98.76 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: 2
• Log P: -0.48
• LOG S: -2.86
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6