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

• ChemBase编号: 552831
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(ncc(c1OC)C)CN1C(CCN2C(=O)CCC2)CCCC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H31N3O2/c1-15-13-21-18(16(2)20(15)25-3)14-23-10-5-4-7-17(23)9-12-22-11-6-8-19(22)24/h13,17H,4-12,14H2,1-3H3
• InChIKey: IELRRRFHEJYPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.013244902
• LogD (pH = 7.4): 1.5927942
• Log P: 2.0902483
• 摩尔折射率: 100.3304 cm^3
• 极化性: 38.84946 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.09
• LOG S: -3.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6