3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 690914
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(sc(nn1)c1ccccc1)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3S/c25-18(26)7-6-16-14-24(9-8-17(16)23-10-12-27-13-11-23)20-22-21-19(28-20)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2,(H,25,26)/t16-,17+/m1/s1
• InChIKey: DGIHFZPPPCAFNN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.3315234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.03205024
• LogD (pH = 7.4): -0.38590804
• Log P: -0.032927595
• 摩尔折射率: 120.2021 cm^3
• 极化性: 42.044937 Å^3
• 极化表面积: 78.79 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: 1.82
• LOG S: -5.76
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6