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

• ChemBase编号: 541078
• 分子式: C24H31FN2O3
• 平均质量: 414.5129432
• 单一同位素质量: 414.23187108
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O3/c25-22-7-4-20(5-8-22)17-26-24(29)9-6-19-10-12-27(13-11-19)18-21-2-1-3-23(16-21)30-15-14-28/h1-5,7-8,16,19,28H,6,9-15,17-18H2,(H,26,29)
• InChIKey: GIYUVEDPWMEUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.73376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10572203
• LogD (pH = 7.4): 1.520075
• Log P: 3.0570586
• 摩尔折射率: 116.4621 cm^3
• 极化性: 44.96983 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10