N,N-diethyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 316776
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2oc(cc2)C)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccc(o1)C)CC
• InChI: InChI=1S/C18H27N5O2/c1-4-22(5-2)18(24)17-13-23(20-19-17)15-7-6-10-21(11-15)12-16-9-8-14(3)25-16/h8-9,13,15H,4-7,10-12H2,1-3H3
• InChIKey: AXQPIKKWPOKJQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49291173
• LogD (pH = 7.4): 1.2586455
• Log P: 1.8861789
• 摩尔折射率: 108.6989 cm^3
• 极化性: 36.48093 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.75
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4