1-(4-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine

• ChemBase编号: 689704
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(CC2COCC2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)CC1COCC1
• InChI: InChI=1S/C18H28N2O2/c1-18(2)14-19(12-15-8-11-22-13-15)9-10-20(18)16-4-6-17(21-3)7-5-16/h4-7,15H,8-14H2,1-3H3
• InChIKey: RUKSFPOVGCBDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(oxolan-3-ylmethyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(tetrahydro-3-furanylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84578145
• LogD (pH = 7.4): 0.56884426
• Log P: 2.4866645
• 摩尔折射率: 90.6506 cm^3
• 极化性: 35.004963 Å^3
• 极化表面积: 24.94 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -2.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4