N-[3-(4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl)phenyl]cyclopentanecarboxamide

• ChemBase编号: 620017
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(NC(=O)C3CCCC3)ccc2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)c1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-3-22-11-12-23(14(2)19(22)25)20(26)16-9-6-10-17(13-16)21-18(24)15-7-4-5-8-15/h6,9-10,13-15H,3-5,7-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: JHWSMEDSFVKJSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-(4-ethyl-2-methyl-3-oxopiperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)carbonyl]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.67139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0503223
• LogD (pH = 7.4): 2.050322
• Log P: 2.0503223
• 摩尔折射率: 101.3677 cm^3
• 极化性: 38.06211 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4