N-(2-fluorophenyl)-3-(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 689616
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(c(cc2)OC)COC)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C24H31FN2O3/c1-29-17-20-14-19(9-11-23(20)30-2)16-27-13-5-6-18(15-27)10-12-24(28)26-22-8-4-3-7-21(22)25/h3-4,7-9,11,14,18H,5-6,10,12-13,15-17H2,1-2H3,(H,26,28)
• InChIKey: UTDQFMKYPUNXMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.974568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0850666
• LogD (pH = 7.4): 2.8286736
• Log P: 3.9939864
• 摩尔折射率: 118.6057 cm^3
• 极化性: 45.027985 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.04
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7