3-{1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 313349
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)F)OC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H31FN2O3/c1-17-13-20(29-2)8-10-22(17)26-24(28)11-7-18-5-4-12-27(15-18)16-19-6-9-21(25)23(14-19)30-3/h6,8-10,13-14,18H,4-5,7,11-12,15-16H2,1-3H3,(H,26,28)
• InChIKey: YYYBCMUDBKIIQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9415821
• LogD (pH = 7.4): 3.7118487
• Log P: 4.47396
• 摩尔折射率: 118.543 cm^3
• 极化性: 44.940994 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6