N-[(2-fluorophenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 602226
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: c1(CN2CC(CCC(=O)NCc3c(F)cccc3)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)CCC(=O)NCc1ccccc1F)O
• InChI: InChI=1S/C23H29FN2O3/c1-29-20-9-10-22(27)19(13-20)16-26-12-4-5-17(15-26)8-11-23(28)25-14-18-6-2-3-7-21(18)24/h2-3,6-7,9-10,13,17,27H,4-5,8,11-12,14-16H2,1H3,(H,25,28)
• InChIKey: OGKQVSNXGJVUPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.601201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2627708
• LogD (pH = 7.4): 1.775676
• Log P: 2.7946038
• 摩尔折射率: 112.0737 cm^3
• 极化性: 43.114357 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.47
• LOG S: -3.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7