3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 502412
• 分子式: C26H33FN2O3
• 平均质量: 440.5502232
• 单一同位素质量: 440.24752115
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCCc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN2O3/c1-19-17-23(32-2)13-14-24(19)28-25(30)15-10-21-6-4-16-29(18-21)26(31)7-3-5-20-8-11-22(27)12-9-20/h8-9,11-14,17,21H,3-7,10,15-16,18H2,1-2H3,(H,28,30)
• InChIKey: QSCIQAVWDMYIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[4-(4-fluorophenyl)butanoyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.857529
• LogD (pH = 7.4): 4.8575296
• Log P: 4.8575296
• 摩尔折射率: 125.6623 cm^3
• 极化性: 47.634388 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8