N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

• ChemBase编号: 598916
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C20H23FN2O3/c21-18-3-1-2-4-19(18)26-17-7-5-16(6-8-17)22-20(25)15-9-11-23(12-10-15)13-14-24/h1-8,15,24H,9-14H2,(H,22,25)
• InChIKey: QWMNQVMMFMYEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxyethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.395347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3971813
• LogD (pH = 7.4): 1.2982851
• Log P: 2.650469
• 摩尔折射率: 99.3968 cm^3
• 极化性: 37.665478 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6