1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 551370
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CN(C(=O)CCN2CCCCC2)C(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-16-14-23(17-7-6-8-18(13-17)26-2)20(25)15-22(16)19(24)9-12-21-10-4-3-5-11-21/h6-8,13,16H,3-5,9-12,14-15H2,1-2H3
• InChIKey: JJVKGOWYCGNIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(piperidin-1-yl)propanoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[3-(1-piperidinyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.286274
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0505908
• LogD (pH = 7.4): -0.59509665
• Log P: 1.2596712
• 摩尔折射率: 100.9205 cm^3
• 极化性: 39.262836 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: 2.43
• LOG S: -3.9
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5