5-methyl-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 325304
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(noc(c1)C)C(=O)NCC1CN(Cc2sc(nc2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C16H22N4O2S/c1-11-6-15(19-22-11)16(21)18-7-13-4-3-5-20(9-13)10-14-8-17-12(2)23-14/h6,8,13H,3-5,7,9-10H2,1-2H3,(H,18,21)
• InChIKey: CJJUIYCNKYBNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-1,2-oxazole-3-carboxamide
• 别名: 5-methyl-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4308405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3689814
• LogD (pH = 7.4): 0.40136534
• Log P: 1.1652529
• 摩尔折射率: 90.4689 cm^3
• 极化性: 33.794434 Å^3
• 极化表面积: 71.26 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: 1.45
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5