N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 329012
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1C(CCc2cc(O)ccc2)CCCC1)Nc1c(F)cccc1
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H23FN2O2/c21-18-9-1-2-10-19(18)22-20(25)23-13-4-3-7-16(23)12-11-15-6-5-8-17(24)14-15/h1-2,5-6,8-10,14,16,24H,3-4,7,11-13H2,(H,22,25)
• InChIKey: NKEZDUXHPKGVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carboxamide
• 别名: N-(2-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.65
• LOG S: -4.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2

JChem

• LogD (pH = 5.5): 4.531688
• LogD (pH = 7.4): 4.528
• Log P: 4.5317354
• 摩尔折射率: 97.3692 cm^3
• 极化性: 36.517887 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.460784
• 质子受体: 2
• 质子供体: 2