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

• ChemBase编号: 852616
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2occc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CCCC1)NCc1ccco1
• InChI: InChI=1S/C19H27N5O2/c25-19(20-12-17-6-3-11-26-17)23-9-7-15(8-10-23)13-24-14-18(21-22-24)16-4-1-2-5-16/h3,6,11,14-16H,1-2,4-5,7-10,12-13H2,(H,20,25)
• InChIKey: YAIPQZIUVDSVAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.248007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2096813
• LogD (pH = 7.4): 2.209685
• Log P: 2.2096853
• 摩尔折射率: 109.6283 cm^3
• 极化性: 37.416515 Å^3
• 极化表面积: 76.19 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: 2.24
• LOG S: -3.72
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5