2-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 390929
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N1CCOCC1)COc1ccc(cc1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C19H28N2O5/c1-19(24)6-7-20(13-17(19)22)12-15-2-4-16(5-3-15)26-14-18(23)21-8-10-25-11-9-21/h2-5,17,22,24H,6-14H2,1H3/t17-,19-/m0/s1
• InChIKey: UQCAYKZQIZBCQI-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: (3S*,4S*)-4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9654748
• LogD (pH = 7.4): -1.1953367
• Log P: -0.43479472
• 摩尔折射率: 97.2982 cm^3
• 极化性: 38.182823 Å^3
• 极化表面积: 82.47 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: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.93
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 5