2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

• ChemBase编号: 675685
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(o1)C)C)CC1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-15-8-9-17(26-15)14-22(2)19(24)12-18-20(25)21-10-11-23(18)13-16-6-4-3-5-7-16/h8-9,16,18H,3-7,10-14H2,1-2H3,(H,21,25)
• InChIKey: QWVWKTOWDDLHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.929084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6064035
• LogD (pH = 7.4): 1.1001414
• Log P: 1.5792875
• 摩尔折射率: 100.8657 cm^3
• 极化性: 39.07628 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 3.6
• LOG S: -0.95
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6