(3R,4R)-4-amino-1-{5-[(4-methylpiperazin-1-yl)methyl]furan-2-carbonyl}piperidin-3-ol

• ChemBase编号: 419826
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(=O)c2oc(cc2)CN2CCN(CC2)C)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C16H26N4O3/c1-18-6-8-19(9-7-18)10-12-2-3-15(23-12)16(22)20-5-4-13(17)14(21)11-20/h2-3,13-14,21H,4-11,17H2,1H3/t13-,14-/m1/s1
• InChIKey: KCOWTNFQGBGRIU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.219332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.6114454
• LogD (pH = 7.4): -3.8940868
• Log P: -1.4391146
• 摩尔折射率: 88.2699 cm^3
• 极化性: 34.052284 Å^3
• 极化表面积: 86.18 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: 6
• 质子供体: 2
• Log P: -2.36
• LOG S: -0.85
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 3