3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 616118
• 分子式: C21H27FN2O2
• 平均质量: 358.4496832
• 单一同位素质量: 358.20565633
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C21H27FN2O2/c1-15-12-18(26-16(15)2)14-24-11-5-6-17(13-24)9-10-21(25)23-20-8-4-3-7-19(20)22/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,23,25)
• InChIKey: MXBDKHAMTZSWSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974641
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0245138
• LogD (pH = 7.4): 2.7301686
• Log P: 4.0491104
• 摩尔折射率: 103.1572 cm^3
• 极化性: 38.53815 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 4.08
• LOG S: -4.81
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6