1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 562035
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(CN(C(=O)COCC2OCCC2)CC1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)COCC1CCCO1
• InChI: InChI=1S/C20H30N2O4/c1-20(2)15-21(19(23)14-25-13-18-5-4-12-26-18)10-11-22(20)16-6-8-17(24-3)9-7-16/h6-9,18H,4-5,10-15H2,1-3H3
• InChIKey: VBVQPNTVQVSPGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(tetrahydro-2-furanylmethoxy)acetyl]piperazine

理论计算性质

JChem

• Acid pKa: 19.790228
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9254477
• LogD (pH = 7.4): 1.939075
• Log P: 1.9392515
• 摩尔折射率: 101.0362 cm^3
• 极化性: 39.07211 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6