2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 425644
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C1(CC(=O)N(Cc2n(ccn2)CC)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1C1CCCC1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-22-10-8-19-16(22)13-21(2)17(24)12-15-18(25)20-9-11-23(15)14-6-4-5-7-14/h8,10,14-15H,3-7,9,11-13H2,1-2H3,(H,20,25)
• InChIKey: UMPMVNYQAZGTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.074813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3536277
• LogD (pH = 7.4): -0.29469228
• Log P: 0.095078565
• 摩尔折射率: 95.9204 cm^3
• 极化性: 37.18651 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -0.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5