N-[(3-methoxyphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 601692
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C20H24N4O3/c1-27-17-7-4-5-15(11-17)13-23-19(25)12-18-20(26)22-9-10-24(18)14-16-6-2-3-8-21-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,22,26)(H,23,25)
• InChIKey: LDELCIFTTKVXNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3-methoxybenzyl)-2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.690618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22348523
• LogD (pH = 7.4): 0.40915722
• Log P: 0.4121215
• 摩尔折射率: 101.0801 cm^3
• 极化性: 39.488697 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.26
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6