N-ethyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 502882
• 分子式: C18H27N7OS
• 平均质量: 389.51828
• 单一同位素质量: 389.19977952
• SMILES: n1n(cc(n1)CN1C(c2nccs2)CCC1)C1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nnc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C18H27N7OS/c1-2-19-18(26)23-9-5-15(6-10-23)25-13-14(21-22-25)12-24-8-3-4-16(24)17-20-7-11-27-17/h7,11,13,15-16H,2-6,8-10,12H2,1H3,(H,19,26)
• InChIKey: UOSSRRMTDXCXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-ethyl-4-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.950921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2270635
• LogD (pH = 7.4): 0.6100122
• Log P: 0.61792374
• 摩尔折射率: 115.8175 cm^3
• 极化性: 40.02941 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5