3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 721051
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C23H31N3O3/c1-17-15-21(18(2)29-17)23(28)26-13-6-7-19(16-26)9-10-22(27)25(3)14-11-20-8-4-5-12-24-20/h4-5,8,12,15,19H,6-7,9-11,13-14,16H2,1-3H3
• InChIKey: JJELCOXJQWOKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0165622
• LogD (pH = 7.4): 2.0599513
• Log P: 2.0605357
• 摩尔折射率: 113.4721 cm^3
• 极化性: 42.99895 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -4.12
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7