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

• ChemBase编号: 366360
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)CCC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H36N4O4/c1-4-10-26-11-7-18(8-12-26)25-22(28)15-19-23(29)24-9-13-27(19)16-17-5-6-20(30-2)21(14-17)31-3/h5-6,14,18-19H,4,7-13,15-16H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: SDXGTIYOGVZTDL-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-propylpiperidin-4-yl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.813713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1653903
• LogD (pH = 7.4): -1.1824259
• Log P: 0.57231414
• 摩尔折射率: 120.3335 cm^3
• 极化性: 47.007095 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -0.76
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5