1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 658927
• 分子式: C19H29N7OS
• 平均质量: 403.54486
• 单一同位素质量: 403.21542958
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C19H29N7OS/c1-16-20-17(15-28-16)13-24-7-10-25(11-8-24)19(27)18-14-26(22-21-18)12-9-23-5-3-2-4-6-23/h14-15H,2-13H2,1H3
• InChIKey: NNNQGOXVNOPUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.070876
• LogD (pH = 7.4): -0.20224288
• Log P: 1.0080055
• 摩尔折射率: 121.7689 cm^3
• 极化性: 41.88507 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.31
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6