(3S,4R)-4-methyl-1-[4-(morpholine-4-carbonyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 682216
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H24N2O5/c1-18(24)6-7-20(12-15(18)21)17(23)14-4-2-13(3-5-14)16(22)19-8-10-25-11-9-19/h2-5,15,21,24H,6-12H2,1H3/t15-,18+/m0/s1
• InChIKey: XDJCLBDMPKSGEP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[4-(morpholine-4-carbonyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[4-(morpholine-4-carbonyl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[4-(morpholin-4-ylcarbonyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74092835
• LogD (pH = 7.4): -0.7409286
• Log P: -0.74092823
• 摩尔折射率: 92.3357 cm^3
• 极化性: 34.960773 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.08
• LOG S: -1.27
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 2