(1,4-dioxan-2-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 449831
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(c(n2c(n1)scc2)CN(CC1OCCOC1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CC1COCCO1
• InChI: InChI=1S/C18H26N4O3S/c1-20(11-14-13-24-8-9-25-14)12-15-16(19-18-22(15)7-10-26-18)17(23)21-5-3-2-4-6-21/h7,10,14H,2-6,8-9,11-13H2,1H3
• InChIKey: YZGQWOXOEANFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,4-dioxan-2-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: (1,4-dioxan-2-ylmethyl)(methyl){[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (1,4-dioxan-2-ylmethyl)methyl{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.53984016
• LogD (pH = 7.4): 0.83352995
• Log P: 0.98314863
• 摩尔折射率: 112.3626 cm^3
• 极化性: 38.428207 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.59
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5