2-(4-methylpiperidin-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 778741
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN2CCC(CC2)C)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CC1CCN(CC1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-18-7-9-22(10-8-18)17-20(24)23-13-11-21(12-14-23)15-16-25-19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3
• InChIKey: JRMKIQAWYGYBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperidin-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-methylpiperidin-1-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• 别名: 1-[(4-methyl-1-piperidinyl)acetyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5783107
• LogD (pH = 7.4): 1.1297889
• Log P: 1.9371167
• 摩尔折射率: 100.9812 cm^3
• 极化性: 39.59426 Å^3
• 极化表面积: 36.02 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: 3.17
• LOG S: -4.43
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6