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

• ChemBase编号: 767805
• 分子式: C16H28N6OS
• 平均质量: 352.49812
• 单一同位素质量: 352.20453055
• SMILES: n1nc(cn1CC1CN(C(=O)NCC)CCC1)CN1CCSCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)Cn1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C16H28N6OS/c1-2-17-16(23)21-5-3-4-14(10-21)11-22-13-15(18-19-22)12-20-6-8-24-9-7-20/h13-14H,2-12H2,1H3,(H,17,23)
• InChIKey: LRIQKPMXRXSHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43085802
• LogD (pH = 7.4): 0.3759585
• Log P: 0.4070539
• 摩尔折射率: 109.4625 cm^3
• 极化性: 37.53205 Å^3
• 极化表面积: 66.29 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: 0.97
• LOG S: -2.6
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5