1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 596027
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: C(=O)(Nc1cc(c2cc(F)ccc2)ccc1)C1CCN(Cc2c(c(OCC)ccc2)O)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c1-2-33-25-11-5-8-22(26(25)31)18-30-14-12-19(13-15-30)27(32)29-24-10-4-7-21(17-24)20-6-3-9-23(28)16-20/h3-11,16-17,19,31H,2,12-15,18H2,1H3,(H,29,32)
• InChIKey: SAKLAERAIFIIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[3-(3-fluorophenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-ethoxy-2-hydroxybenzyl)-N-(3'-fluoro-3-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.577141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9357636
• LogD (pH = 7.4): 3.5389051
• Log P: 4.525264
• 摩尔折射率: 129.8052 cm^3
• 极化性: 50.367916 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.75
• LOG S: -6.0
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5