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

• ChemBase编号: 836946
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H28N4O4/c1-2-22-13-15(11-19-22)18(25)21-6-5-16(20-7-9-26-10-8-20)14(12-21)3-4-17(23)24/h11,13-14,16H,2-10,12H2,1H3,(H,23,24)/t14-,16+/m1/s1
• InChIKey: KXNKXACDHWSKOW-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6732795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.789079
• LogD (pH = 7.4): -2.968725
• Log P: -2.7923033
• 摩尔折射率: 108.3912 cm^3
• 极化性: 37.02511 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: -0.93
• LOG S: -2.37
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6