(3R,4R)-4-ethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidine-3,4-diol

• ChemBase编号: 745002
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc(o1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H29N3O4/c1-3-18(24)6-7-21(13-16(18)22)17(23)15-5-4-14(25-15)12-20-10-8-19(2)9-11-20/h4-5,16,22,24H,3,6-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: IFTXHZHKLSTXIU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{5-[(4-methylpiperazin-1-yl)methyl]-2-furoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7230556
• LogD (pH = 7.4): -1.0139918
• Log P: -0.5291337
• 摩尔折射率: 95.7746 cm^3
• 极化性: 36.84092 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.24
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 4