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

• ChemBase编号: 757616
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(nc2c(s1)cccc2)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H25N3O3S/c23-18(24)6-5-14-13-22(8-7-16(14)21-9-11-25-12-10-21)19-20-15-3-1-2-4-17(15)26-19/h1-4,14,16H,5-13H2,(H,23,24)/t14-,16+/m1/s1
• InChIKey: SVKOBTCGYGYBMD-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.440357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28748316
• LogD (pH = 7.4): 0.007717699
• Log P: 0.29615954
• 摩尔折射率: 100.84 cm^3
• 极化性: 40.126507 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -5.45
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5