2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 618436
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(oc(cc1)CN1CCN(CC(=O)N2CCCCC2)CC1)C1OCCCC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H33N3O3/c25-21(24-9-3-1-4-10-24)17-23-13-11-22(12-14-23)16-18-7-8-20(27-18)19-6-2-5-15-26-19/h7-8,19H,1-6,9-17H2
• InChIKey: XOEZRPOMTFLQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03720176
• LogD (pH = 7.4): 1.365356
• Log P: 1.4966788
• 摩尔折射率: 106.1407 cm^3
• 极化性: 41.262478 Å^3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 5