4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 818404
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O3/c1-3-22-10-8-17(9-11-22)14-20(25)24-13-12-23(21(26)16-24)15-18-4-6-19(27-2)7-5-18/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: VDOKXQQHVBXCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-4-piperidinyl)acetyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416958
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2616386
• LogD (pH = 7.4): -0.6913834
• Log P: 0.9627688
• 摩尔折射率: 106.1163 cm^3
• 极化性: 41.11205 Å^3
• 极化表面积: 53.09 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: 1.73
• LOG S: -3.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6