N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 715492
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: C1(C(=O)NCc2cnc(Cl)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C17H20ClN3O2/c18-16-6-5-13(9-19-16)10-20-17(22)14-3-1-7-21(11-14)12-15-4-2-8-23-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,20,22)
• InChIKey: AZULIQLQMYZCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-1-(2-furylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.203497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9813935
• LogD (pH = 7.4): 0.7558984
• Log P: 1.9516634
• 摩尔折射率: 90.2602 cm^3
• 极化性: 34.568954 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: 2.25
• LOG S: -3.55
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5