1-{5-[(3-cyclohexylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase编号: 522269
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CC1)C1CCCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(C1)C1CCCCC1)ccs2)N1CCCCC1
• InChI: InChI=1S/C22H32N4OS/c27-21(25-10-5-2-6-11-25)20-19(26-13-14-28-22(26)23-20)16-24-12-9-18(15-24)17-7-3-1-4-8-17/h13-14,17-18H,1-12,15-16H2
• InChIKey: ARWCCCZXYDWAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-cyclohexylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC传统名: 1-{5-[(3-cyclohexylpyrrolidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• 别名: 5-[(3-cyclohexyl-1-pyrrolidinyl)methyl]-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8462866
• LogD (pH = 7.4): 2.618215
• Log P: 3.5611956
• 摩尔折射率: 125.7374 cm^3
• 极化性: 43.618618 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.61
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4