1-(furan-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 485508
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(16-4-3-11-24-16)21-9-5-15(6-10-21)22-13-14(18-19-22)12-20-7-1-2-8-20/h3-4,11,13,15H,1-2,5-10,12H2
• InChIKey: PVAXECGXMODKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-(2-furoyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.155555
• LogD (pH = 7.4): 0.37480858
• Log P: 0.6170177
• 摩尔折射率: 101.6636 cm^3
• 极化性: 34.074654 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.56
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4