1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-propoxypropan-1-one

• ChemBase编号: 525200
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)C(OCCC)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: CCCOC(C(=O)N1CCN(C(C1)(C)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H30N2O3/c1-6-13-24-15(2)18(22)20-11-12-21(19(3,4)14-20)16-7-9-17(23-5)10-8-16/h7-10,15H,6,11-14H2,1-5H3
• InChIKey: JMDHYWSBMRXSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-propoxypropan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-propoxypropan-1-one
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(2-propoxypropanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9549541
• LogD (pH = 7.4): 2.9685805
• Log P: 2.9687572
• 摩尔折射率: 96.548 cm^3
• 极化性: 37.254562 Å^3
• 极化表面积: 42.01 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6