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

• ChemBase编号: 547428
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(CC1)CCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CC1C(=O)NCCN1Cc1cccc(c1)OC
• InChI: InChI=1S/C22H34N4O3/c1-3-10-25-11-7-18(8-12-25)24-21(27)15-20-22(28)23-9-13-26(20)16-17-5-4-6-19(14-17)29-2/h4-6,14,18,20H,3,7-13,15-16H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: GVESYUSVBFSITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-propylpiperidin-4-yl)acetamide
• 别名: 2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.066339
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2446046
• LogD (pH = 7.4): -1.0360982
• Log P: 0.7299854
• 摩尔折射率: 113.8703 cm^3
• 极化性: 44.480316 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -0.77
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5