N-(furan-2-ylmethyl)-1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidine-4-carboxamide

• ChemBase编号: 769277
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(N1CCC(C(=O)NCc2occc2)CC1)c1nc(COC)ccc1
• Canonical SMILES: COCc1cccc(n1)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-25-13-15-4-2-6-17(21-15)19(24)22-9-7-14(8-10-22)18(23)20-12-16-5-3-11-26-16/h2-6,11,14H,7-10,12-13H2,1H3,(H,20,23)
• InChIKey: VZBQDNSJWUJSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-[6-(methoxymethyl)pyridine-2-carbonyl]piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-{[6-(methoxymethyl)pyridin-2-yl]carbonyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.154876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67122775
• LogD (pH = 7.4): 0.67122793
• Log P: 0.67122865
• 摩尔折射率: 95.5501 cm^3
• 极化性: 36.51363 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.66
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6