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

• ChemBase编号: 521049
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NC1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c1-27-19-11-7-6-8-16(19)15-24-13-12-22-21(26)18(24)14-20(25)23-17-9-4-2-3-5-10-17/h6-8,11,17-18H,2-5,9-10,12-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: XQMVKJQCHWMJHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4647924
• LogD (pH = 7.4): 2.0515304
• Log P: 2.0676882
• 摩尔折射率: 104.7618 cm^3
• 极化性: 41.112354 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -1.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5