methyl[(1-{1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 826057
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1n(cc(n1)CNC)C1CCN(C(=O)c2nc(cs2)C(C)C)CC1
• Canonical SMILES: CNCc1nnn(c1)C1CCN(CC1)C(=O)c1scc(n1)C(C)C
• InChI: InChI=1S/C16H24N6OS/c1-11(2)14-10-24-15(18-14)16(23)21-6-4-13(5-7-21)22-9-12(8-17-3)19-20-22/h9-11,13,17H,4-8H2,1-3H3
• InChIKey: PUCCDXHVXPKKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-{1-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: ({1-[1-(4-isopropyl-1,3-thiazole-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)(methyl)amine
• 别名: 1-(1-{1-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2893627
• LogD (pH = 7.4): 0.44484475
• Log P: 1.1791556
• 摩尔折射率: 104.9155 cm^3
• 极化性: 35.657974 Å^3
• 极化表面积: 75.94 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: -0.53
• LOG S: -2.6
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5