4-(hydroxymethyl)-N-[4-(2-methoxyphenoxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 686001
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(N1CCC(CC1)CO)Nc1ccc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1OC
• InChI: InChI=1S/C20H24N2O4/c1-25-18-4-2-3-5-19(18)26-17-8-6-16(7-9-17)21-20(24)22-12-10-15(14-23)11-13-22/h2-9,15,23H,10-14H2,1H3,(H,21,24)
• InChIKey: VKSYNPZCHIHHOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865662
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.446039
• LogD (pH = 7.4): 2.446039
• Log P: 2.446039
• 摩尔折射率: 100.6374 cm^3
• 极化性: 38.291073 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.71
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5