(3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)pyridin-2-yl]piperidine-3,4-diol

• ChemBase编号: 738494
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(c2ncc(CN3CCOCC3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C16H25N3O3/c1-16(21)4-5-19(12-14(16)20)15-3-2-13(10-17-15)11-18-6-8-22-9-7-18/h2-3,10,14,20-21H,4-9,11-12H2,1H3/t14-,16-/m0/s1
• InChIKey: KPNJQYXOOTXGSG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)pyridin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[5-(morpholin-4-ylmethyl)pyridin-2-yl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-[5-(morpholin-4-ylmethyl)pyridin-2-yl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468189
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.92473376
• LogD (pH = 7.4): 0.04194357
• Log P: 0.08931267
• 摩尔折射率: 85.72 cm^3
• 极化性: 32.837093 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: 0.3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3