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

• ChemBase编号: 622078
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(nnn(c1)CC1CN(Cc2oc(cc2)COC)CCC1)C(=O)N(CC)CC
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)Cn1nnc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C20H31N5O3/c1-4-24(5-2)20(26)19-14-25(22-21-19)12-16-7-6-10-23(11-16)13-17-8-9-18(28-17)15-27-3/h8-9,14,16H,4-7,10-13,15H2,1-3H3
• InChIKey: VKRZQEUDZRRXSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1951613
• LogD (pH = 7.4): 0.57631165
• Log P: 1.5271499
• 摩尔折射率: 119.9338 cm^3
• 极化性: 40.938244 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.24
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 6