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

• ChemBase编号: 431397
• 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(Cc2cc(c(cc2)O)OCC)CC1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c1-2-33-26-15-19(9-10-25(26)31)18-30-13-11-20(12-14-30)27(32)29-24-8-4-6-22(17-24)21-5-3-7-23(28)16-21/h3-10,15-17,20,31H,2,11-14,18H2,1H3,(H,29,32)
• InChIKey: AIZZAZAUVFBYCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4937036
• LogD (pH = 7.4): 4.26623
• Log P: 4.9973083
• 摩尔折射率: 129.8052 cm^3
• 极化性: 50.36768 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: 4.8
• LOG S: -6.13
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5