3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 386983
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: n1[nH]c(c(c1CCC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H32N4O4/c1-14-15(2)21-22-17(14)4-5-19(25)24-8-7-18(23-9-11-28-12-10-23)16(13-24)3-6-20(26)27/h16,18H,3-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,18+/m1/s1
• InChIKey: LHZJZZIJRTWPRT-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0448174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.230477
• LogD (pH = 7.4): -2.3857372
• Log P: -2.2277944
• 摩尔折射率: 106.8461 cm^3
• 极化性: 40.817852 Å^3
• 极化表面积: 98.76 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.66
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7