1-(3-methoxypropanoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 375825
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCOC)CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-14-11-20(25)24-12-9-16(10-13-24)21(26)23-17-7-8-19(22-15-17)28-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3,(H,23,26)
• InChIKey: XEFDLHWXJLXUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropanoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(3-methoxypropanoyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(3-methoxypropanoyl)-N-(6-phenoxy-3-pyridinyl)-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): 1.8644242
• LogD (pH = 7.4): 1.8644383
• Log P: 1.8644398
• 摩尔折射率: 106.4687 cm^3
• 极化性: 40.559864 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 1.77
• LOG S: -3.86
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6