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

• ChemBase编号: 504322
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c12c(CN3C[C@H]([C@@H](N4CCOCC4)CC3)CCC(=O)O)cccc1non2
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc2c1non2
• InChI: InChI=1S/C19H26N4O4/c24-18(25)5-4-14-12-22(7-6-17(14)23-8-10-26-11-9-23)13-15-2-1-3-16-19(15)21-27-20-16/h1-3,14,17H,4-13H2,(H,24,25)/t14-,17+/m1/s1
• InChIKey: HYQMXLOXQFRDJX-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9423897
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4864132
• LogD (pH = 7.4): -1.6459737
• Log P: -1.6341356
• 摩尔折射率: 100.4869 cm^3
• 极化性: 39.721756 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.82
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6