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

• ChemBase编号: 751486
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(NC(=O)N2CCC(Cn3nnc(c3)c3cscc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccsc1)Nc1c(C)noc1C
• InChI: InChI=1S/C18H22N6O2S/c1-12-17(13(2)26-21-12)19-18(25)23-6-3-14(4-7-23)9-24-10-16(20-22-24)15-5-8-27-11-15/h5,8,10-11,14H,3-4,6-7,9H2,1-2H3,(H,19,25)
• InChIKey: RTDQALRCLRDLHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• 别名: N-(3,5-dimethyl-4-isoxazolyl)-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.71645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1512074
• LogD (pH = 7.4): 2.1510255
• Log P: 2.1512249
• 摩尔折射率: 116.0437 cm^3
• 极化性: 39.437763 Å^3
• 极化表面积: 89.08 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: 1
• Log P: 1.21
• LOG S: -3.05
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4