(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol

• ChemBase编号: 700995
• 分子式: C21H26N4O2S2
• 平均质量: 430.58674
• 单一同位素质量: 430.14971809
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(C(c2sccc2)O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)C(c1cccs1)O)ccs2)N1CCCC1
• InChI: InChI=1S/C21H26N4O2S2/c26-19(17-4-3-12-28-17)15-5-9-23(10-6-15)14-16-18(20(27)24-7-1-2-8-24)22-21-25(16)11-13-29-21/h3-4,11-13,15,19,26H,1-2,5-10,14H2
• InChIKey: YIYOEGDHTJADSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• IUPAC传统名: (1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)(thiophen-2-yl)methanol
• 别名: (1-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-piperidinyl)(2-thienyl)methanol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.38
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.7241935
• LogD (pH = 7.4): 2.0784976
• Log P: 2.2200708
• 摩尔折射率: 127.6884 cm^3
• 极化性: 44.04773 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.816769
• 质子受体: 4