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

• ChemBase编号: 489025
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C20H32N4O4/c1-3-7-24-15(2)17(13-21-24)20(27)23-8-6-18(22-9-11-28-12-10-22)16(14-23)4-5-19(25)26/h13,16,18H,3-12,14H2,1-2H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: BQHZQDYCLADNLF-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6109045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.072042
• LogD (pH = 7.4): -2.2490044
• Log P: -2.0756
• 摩尔折射率: 118.0649 cm^3
• 极化性: 40.612434 Å^3
• 极化表面积: 87.9 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: 1
• Log P: 0.06
• LOG S: -3.42
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 7