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

• ChemBase编号: 385033
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(nnn(c1)CC1CCN(C(=O)NCc2occc2)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccsc1)NCc1ccco1
• InChI: InChI=1S/C18H21N5O2S/c24-18(19-10-16-2-1-8-25-16)22-6-3-14(4-7-22)11-23-12-17(20-21-23)15-5-9-26-13-15/h1-2,5,8-9,12-14H,3-4,6-7,10-11H2,(H,19,24)
• InChIKey: CAYDZJXOISLXMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2228982
• LogD (pH = 7.4): 2.2228992
• Log P: 2.2228992
• 摩尔折射率: 110.3056 cm^3
• 极化性: 38.62 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: 2.2
• LOG S: -3.79
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5