1-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 454653
• 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)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c30-16-17-32-22-12-9-20(10-13-22)19-29-15-5-4-8-24(29)26(31)28-21-11-14-25(27-18-21)33-23-6-2-1-3-7-23/h1-3,6-7,9-14,18,24,30H,4-5,8,15-17,19H2,(H,28,31)
• InChIKey: JZRVELCAXWJUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[4-(2-hydroxyethoxy)benzyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.360748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.463627
• LogD (pH = 7.4): 3.7884324
• Log P: 3.9185493
• 摩尔折射率: 128.0028 cm^3
• 极化性: 49.21564 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: -4.29
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 9