1-(4-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 419697
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C)CCN(C[C@@H]2O[C@H](Cc3cc4c(occ4)cc3)CC2)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H26N2O3/c1-15(23)22-9-7-21(8-10-22)14-19-4-3-18(25-19)13-16-2-5-20-17(12-16)6-11-24-20/h2,5-6,11-12,18-19H,3-4,7-10,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: XTJCGHQIVLOHQD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(2R,5S)-5-(1-benzofuran-5-ylmethyl)oxolan-2-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[(2R*,5S*)-5-(1-benzofuran-5-ylmethyl)tetrahydrofuran-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32229352
• LogD (pH = 7.4): 1.7428403
• Log P: 1.9147972
• 摩尔折射率: 96.443 cm^3
• 极化性: 38.693295 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.5
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4