3-[(3R,4S)-4-(morpholin-4-yl)-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 619924
• 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)cn(nc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H30N4O4/c1-14(2)23-13-16(11-20-23)19(26)22-6-5-17(21-7-9-27-10-8-21)15(12-22)3-4-18(24)25/h11,13-15,17H,3-10,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: GXPKLNZLSADMLX-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6719542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3725736
• LogD (pH = 7.4): -2.5523007
• Log P: -2.3758128
• 摩尔折射率: 112.81 cm^3
• 极化性: 38.85582 Å^3
• 极化表面积: 87.9 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: 1
• Log P: -0.58
• LOG S: -2.77
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6