N-(furan-2-ylmethyl)-4-{[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase编号: 380305
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2occc2)CC1)CC(O)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCN(CC1)C(=O)NCc1ccco1)O
• InChI: InChI=1S/C17H25N5O3/c1-13(23)9-15-12-22(20-19-15)11-14-4-6-21(7-5-14)17(24)18-10-16-3-2-8-25-16/h2-3,8,12-14,23H,4-7,9-11H2,1H3,(H,18,24)
• InChIKey: RYOWTYMXIWANPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-{[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-{[4-(2-hydroxypropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(2-furylmethyl)-4-{[4-(2-hydroxypropyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.205046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37708738
• LogD (pH = 7.4): 0.37709132
• Log P: 0.37709144
• 摩尔折射率: 103.8475 cm^3
• 极化性: 35.122665 Å^3
• 极化表面积: 96.42 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: 2
• Log P: -0.32
• LOG S: -2.77
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 6