2-{1-[(5-cyclohexylthiophen-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 646580
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-19-17(22)11-15-18(23)20-9-10-21(15)12-14-7-8-16(24-14)13-5-3-2-4-6-13/h7-8,13,15H,2-6,9-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: VXWTYTWUHCAEFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-cyclohexylthiophen-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(5-cyclohexylthiophen-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-{1-[(5-cyclohexyl-2-thienyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.024118
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0499442
• LogD (pH = 7.4): 2.08359
• Log P: 2.1418302
• 摩尔折射率: 95.626 cm^3
• 极化性: 37.181465 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5