1-(oxolane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 468399
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: C(=O)(N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCO1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c26-21(16-10-12-25(13-11-16)22(27)19-7-4-14-28-19)24-17-8-9-20(23-15-17)29-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,19H,4,7,10-14H2,(H,24,26)
• InChIKey: XYXWJLVYEKMGBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(oxolane-2-carbonyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(tetrahydro-2-furanylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2451653
• LogD (pH = 7.4): 2.2451794
• Log P: 2.2451808
• 摩尔折射率: 109.0556 cm^3
• 极化性: 41.67492 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.9
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5