1-(2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 364519
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: c1(sc(nc1CC)C)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: CCc1nc(sc1CN1CCCCC1CCN1CCCC1=O)C
• InChI: InChI=1S/C18H29N3OS/c1-3-16-17(23-14(2)19-16)13-21-10-5-4-7-15(21)9-12-20-11-6-8-18(20)22/h15H,3-13H2,1-2H3
• InChIKey: OFJARVOGKSPAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]piperidin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 1-(2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0733455
• LogD (pH = 7.4): 0.54132855
• Log P: 2.1034803
• 摩尔折射率: 95.1155 cm^3
• 极化性: 36.83826 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6