2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 606473
• 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(cc(c1)OC)OC
• Canonical SMILES: OCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H36N4O5/c1-31-19-11-18(12-20(13-19)32-2)16-27-8-5-24-23(30)21(27)14-22(29)25-15-17-3-6-26(7-4-17)9-10-28/h11-13,17,21,28H,3-10,14-16H2,1-2H3,(H,24,30)(H,25,29)
• InChIKey: YFZFHHVXLOGAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-hydroxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.982746
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.1776915
• LogD (pH = 7.4): -2.0693612
• Log P: -0.5365175
• 摩尔折射率: 122.1712 cm^3
• 极化性: 47.644447 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: 0.88
• LOG S: -0.11
• 极化表面积: 103.37 Å^2
• 可自由旋转的化学键: 8