3-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 752717
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CCC2)c(Cl)cncc1
• Canonical SMILES: O=C(c1ccncc1Cl)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H20ClN3O2/c18-16-10-19-6-5-15(16)17(22)20-9-13-3-1-7-21(11-13)12-14-4-2-8-23-14/h2,4-6,8,10,13H,1,3,7,9,11-12H2,(H,20,22)
• InChIKey: QQZZIRCZCVPBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 3-chloro-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.898121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9663614
• LogD (pH = 7.4): 0.80570775
• Log P: 1.7476178
• 摩尔折射率: 89.8548 cm^3
• 极化性: 34.332542 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.86
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5