1-(4-methoxyphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 565065
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-25-17-7-5-16(6-8-17)22-14-13-21(15-19(22)24)18(23)9-12-20-10-3-2-4-11-20/h5-8H,2-4,9-15H2,1H3
• InChIKey: JQKPKLSSUCDTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[3-(1-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.498629
• LogD (pH = 7.4): -1.1030678
• Log P: 0.8430962
• 摩尔折射率: 96.5017 cm^3
• 极化性: 37.422813 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5