N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 669360
• 分子式: C26H27FN2O4
• 平均质量: 450.5019832
• 单一同位素质量: 450.19548557
• SMILES: C(=O)(Nc1ccc(Oc2c(F)cccc2)cc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C26H27FN2O4/c1-32-24-8-4-5-19(25(24)30)17-29-15-13-18(14-16-29)26(31)28-20-9-11-21(12-10-20)33-23-7-3-2-6-22(23)27/h2-12,18,30H,13-17H2,1H3,(H,28,31)
• InChIKey: KLXXCKWMLGFJJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(2-fluorophenoxy)phenyl]-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• 别名: N-[4-(2-fluorophenoxy)phenyl]-1-(2-hydroxy-3-methoxybenzyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.589595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4258362
• LogD (pH = 7.4): 3.0243564
• Log P: 4.0212655
• 摩尔折射率: 126.1612 cm^3
• 极化性: 47.911205 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.95
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6