3-[(3R,4S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 408148
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c1(c(ncs1)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1scnc1C
• InChI: InChI=1S/C17H27N3O3S/c1-13-16(24-12-18-13)11-19-5-4-15(20-6-8-23-9-7-20)14(10-19)2-3-17(21)22/h12,14-15H,2-11H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: QGCHPNWLWHRSOS-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.042751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.884621
• LogD (pH = 7.4): -2.0718687
• Log P: -2.0702052
• 摩尔折射率: 93.9941 cm^3
• 极化性: 36.6411 Å^3
• 极化表面积: 65.9 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: 0.17
• LOG S: -3.99
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6