1-methyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 397915
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H25N3O2S/c1-21-18-7-3-2-5-15(18)13-17(19(21)24)20(25)23-10-8-22(9-11-23)14-16-6-4-12-26-16/h4,6,12-13H,2-3,5,7-11,14H2,1H3
• InChIKey: KRKMNHXNCIPZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydroquinolin-2-one
• 别名: 1-methyl-3-{[4-(2-thienylmethyl)piperazin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 105.6084 cm^3
• 极化性: 39.724693 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4074181
• LogD (pH = 7.4): 1.7604207
• Log P: 1.9014637