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

• ChemBase编号: 622309
• 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)C(N2CCC(CC2)C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(N1CCC(CC1)C)C
• InChI: InChI=1S/C20H29N3O3/c1-15-8-10-21(11-9-15)16(2)20(25)22-12-13-23(19(24)14-22)17-6-4-5-7-18(17)26-3/h4-7,15-16H,8-14H2,1-3H3
• InChIKey: HBZDEYHJAFSHEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254551
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.85931987
• LogD (pH = 7.4): 0.8812725
• Log P: 1.4618669
• 摩尔折射率: 100.8448 cm^3
• 极化性: 39.26421 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.34
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4