4-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 457660
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H31N3O3/c1-3-27-18-6-4-17(5-7-18)15-24-13-10-22-21(26)19(24)14-20(25)23-11-8-16(2)9-12-23/h4-7,16,19H,3,8-15H2,1-2H3,(H,22,26)
• InChIKey: HKDXNDRIAZFBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.82
• 极化表面积: 61.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.070683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7776768
• LogD (pH = 7.4): 1.5161523
• Log P: 1.5417181
• 摩尔折射率: 105.4825 cm^3
• 极化性: 41.111954 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6