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

• ChemBase编号: 363406
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: c1(oc(c(c1)C)C)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C22H29FN2O2/c1-15-12-20(27-17(15)3)14-25-10-4-5-18(13-25)6-9-22(26)24-21-8-7-19(23)11-16(21)2/h7-8,11-12,18H,4-6,9-10,13-14H2,1-3H3,(H,24,26)
• InChIKey: PZOFRJWEDMOKSL-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-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.628552
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5379323
• LogD (pH = 7.4): 3.2435963
• Log P: 4.5625315
• 摩尔折射率: 108.1984 cm^3
• 极化性: 40.300648 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: 4.53
• LOG S: -5.31
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6