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

• ChemBase编号: 756508
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O4/c1-13-16(14(2)25-19-13)12-20-6-5-17(21-7-9-24-10-8-21)15(11-20)3-4-18(22)23/h15,17H,3-12H2,1-2H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: PYMCRVXRUNWLLD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9359777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.095228
• LogD (pH = 7.4): -2.2997417
• Log P: -2.3042474
• 摩尔折射率: 95.5933 cm^3
• 极化性: 36.616333 Å^3
• 极化表面积: 79.04 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: -4.06
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6