1-[5-(methoxymethyl)furan-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 772794
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-25-15-19-8-9-20(26-19)21(24)23-12-10-22(11-13-23)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,8-9,18H,6-7,10-15H2,1H3
• InChIKey: KBAOCGKCBGSHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[5-(methoxymethyl)-2-furoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6948448
• LogD (pH = 7.4): 2.259779
• Log P: 2.531741
• 摩尔折射率: 101.7638 cm^3
• 极化性: 38.643837 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: 2.63
• LOG S: -4.03
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4