1-[(5-methylfuran-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 515970
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O/c1-16-6-9-20(23-16)15-21-10-12-22(13-11-21)19-8-7-17-4-2-3-5-18(17)14-19/h2-6,9,19H,7-8,10-15H2,1H3
• InChIKey: YZEMDWLDNZERKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(5-methyl-2-furyl)methyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.650156
• LogD (pH = 7.4): 2.3893178
• Log P: 3.5789287
• 摩尔折射率: 95.1398 cm^3
• 极化性: 36.586403 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.11
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3