4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 518579
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1OC)OC
• InChI: InChI=1S/C21H31N3O5/c1-27-16-7-10-23(11-8-16)19(25)13-17-21(26)22-9-12-24(17)14-15-5-4-6-18(28-2)20(15)29-3/h4-6,16-17H,7-14H2,1-3H3,(H,22,26)
• InChIKey: PNUDQCDCTOJSEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2,3-dimethoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2,3-dimethoxybenzyl)-3-[2-(4-methoxy-1-piperidinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.857672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5801729
• LogD (pH = 7.4): -0.15815946
• Log P: -0.14896019
• 摩尔折射率: 108.982 cm^3
• 极化性: 42.51648 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: 0.02
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 4