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

• ChemBase编号: 759152
• 分子式: C23H28ClFN2O2
• 平均质量: 418.9320232
• 单一同位素质量: 418.18233405
• SMILES: N1(Cc2cc(c(cc2)F)OC)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H28ClFN2O2/c1-29-22-13-18(8-10-21(22)25)16-27-12-4-5-17(15-27)9-11-23(28)26-14-19-6-2-3-7-20(19)24/h2-3,6-8,10,13,17H,4-5,9,11-12,14-16H2,1H3,(H,26,28)
• InChIKey: RLJJAHOLCUPTLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.853141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8967812
• LogD (pH = 7.4): 3.6670477
• Log P: 4.429159
• 摩尔折射率: 114.8976 cm^3
• 极化性: 44.38222 Å^3
• 极化表面积: 41.57 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: 4.66
• LOG S: -4.88
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7