4-[(3,5-dimethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 652162
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(C1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H31N3O5/c1-28-17-9-16(10-18(11-17)29-2)13-24-8-5-22-21(27)19(24)12-20(26)23-6-3-15(14-25)4-7-23/h9-11,15,19,25H,3-8,12-14H2,1-2H3,(H,22,27)
• InChIKey: HUVXJVYPMUHUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-3-{2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(3,5-dimethoxybenzyl)-3-{2-[4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.912533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83864886
• LogD (pH = 7.4): -0.3434412
• Log P: -0.33148593
• 摩尔折射率: 109.0488 cm^3
• 极化性: 42.444176 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 0.7
• LOG S: -0.79
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5