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

• ChemBase编号: 844754
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(OCCO)ccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C24H31FN2O3/c1-18-14-21(25)8-9-23(18)26-24(29)10-7-19-5-3-11-27(16-19)17-20-4-2-6-22(15-20)30-13-12-28/h2,4,6,8-9,14-15,19,28H,3,5,7,10-13,16-17H2,1H3,(H,26,29)
• InChIKey: OURBPVDLSMVQQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9064373
• LogD (pH = 7.4): 2.6075864
• Log P: 3.941529
• 摩尔折射率: 118.3721 cm^3
• 极化性: 44.885456 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.45
• LOG S: -4.9
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9