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

• ChemBase编号: 438356
• 分子式: C26H33FN2O2
• 平均质量: 424.5508232
• 单一同位素质量: 424.25260653
• SMILES: N1(C(=O)CCc2cc(cc(c2)C)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H33FN2O2/c1-19-14-20(2)16-22(15-19)10-12-26(31)29-13-5-6-21(18-29)9-11-25(30)28-17-23-7-3-4-8-24(23)27/h3-4,7-8,14-16,21H,5-6,9-13,17-18H2,1-2H3,(H,28,30)
• InChIKey: IQFHCRLGSQSQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[3-(3,5-dimethylphenyl)propanoyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.990852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.790958
• LogD (pH = 7.4): 4.790958
• Log P: 4.790958
• 摩尔折射率: 122.6935 cm^3
• 极化性: 46.883167 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8