2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 445952
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCO)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H36N4O5/c1-31-20-4-3-18(13-21(20)32-2)16-27-10-7-24-23(30)19(27)14-22(29)25-15-17-5-8-26(9-6-17)11-12-28/h3-4,13,17,19,28H,5-12,14-16H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: DCVCPOOGLWFOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.882226
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.1967626
• LogD (pH = 7.4): -2.0700972
• Log P: -0.5365175
• 摩尔折射率: 122.1712 cm^3
• 极化性: 47.645897 Å^3
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.53
• LOG S: -0.04
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 8