1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolane-3-carbonyl)piperazine

• ChemBase编号: 748926
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(CN(C(=O)C2COCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C1CCOC1
• InChI: InChI=1S/C18H26N2O3/c1-18(2)13-19(17(21)14-8-11-23-12-14)9-10-20(18)15-6-4-5-7-16(15)22-3/h4-7,14H,8-13H2,1-3H3
• InChIKey: BTWLOFOLZZCTMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolane-3-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(oxolane-3-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(tetrahydro-3-furanylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8268899
• LogD (pH = 7.4): 1.8271255
• Log P: 1.8271286
• 摩尔折射率: 90.3238 cm^3
• 极化性: 34.69076 Å^3
• 极化表面积: 42.01 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: 1.75
• LOG S: -3.02
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3