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

• ChemBase编号: 781885
• 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)CCC2N(C)CCCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCC1CCCCN1C
• InChI: InChI=1S/C21H31N3O3/c1-22-12-4-3-5-18(22)8-11-20(25)24-14-13-23(21(26)16-24)15-17-6-9-19(27-2)10-7-17/h6-7,9-10,18H,3-5,8,11-16H2,1-2H3
• InChIKey: NOLXPYXLFHCJSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416964
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0975487
• LogD (pH = 7.4): -0.73306453
• Log P: 1.2580391
• 摩尔折射率: 105.7619 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: 1.69
• LOG S: -3.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6