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

• ChemBase编号: 339415
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: N1(C(=O)CCc2cc(F)ccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C25H31FN2O3/c1-18-15-22(31-2)10-11-23(18)27-24(29)12-8-20-6-4-14-28(17-20)25(30)13-9-19-5-3-7-21(26)16-19/h3,5,7,10-11,15-16,20H,4,6,8-9,12-14,17H2,1-2H3,(H,27,29)
• InChIKey: YWPBJKXIMYQREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[3-(3-fluorophenyl)propanoyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[3-(3-fluorophenyl)propanoyl]-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): 4.4129605
• LogD (pH = 7.4): 4.4129605
• Log P: 4.412961
• 摩尔折射率: 121.0613 cm^3
• 极化性: 45.79535 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7