(3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 344536
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: N1([C@H]2[C@@H](CN(Cc3oc(cc3)CC)CC2)O)CCN(CC1)C
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N3O2/c1-3-14-4-5-15(22-14)12-19-7-6-16(17(21)13-19)20-10-8-18(2)9-11-20/h4-5,16-17,21H,3,6-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: VSQOJJOOIJSCJF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9682295
• LogD (pH = 7.4): -0.64679754
• Log P: 0.88060397
• 摩尔折射率: 89.2636 cm^3
• 极化性: 34.79367 Å^3
• 极化表面积: 43.09 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.03
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 3