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

• ChemBase编号: 673809
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN(C(=O)CC2CCN(CC2)CCC)CC1)c1c(OC)cccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(C(=O)C1)c1ccccc1OC
• InChI: InChI=1S/C21H31N3O3/c1-3-10-22-11-8-17(9-12-22)15-20(25)23-13-14-24(21(26)16-23)18-6-4-5-7-19(18)27-2/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: YPZNMEHGLLZUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[2-(1-propylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(1-propyl-4-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.25645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9217527
• LogD (pH = 7.4): -0.5236592
• Log P: 1.4187765
• 摩尔折射率: 105.8053 cm^3
• 极化性: 41.104046 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: 2.62
• LOG S: -4.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6