1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 674522
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c30-16-17-32-24-12-5-4-8-20(24)19-29-15-7-6-11-23(29)26(31)28-21-13-14-25(27-18-21)33-22-9-2-1-3-10-22/h1-5,8-10,12-14,18,23,30H,6-7,11,15-17,19H2,(H,28,31)
• InChIKey: SHLREQUCKNLZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[2-(2-hydroxyethoxy)benzyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.360738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6625047
• LogD (pH = 7.4): 3.8337555
• Log P: 3.9185493
• 摩尔折射率: 128.0028 cm^3
• 极化性: 49.215885 Å^3
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.6
• LOG S: -4.16
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 9