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

• ChemBase编号: 441376
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(CC1)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(=CC1)c1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H26N4OS/c28-22(26-11-5-2-6-12-26)21-20(27-15-16-29-23(27)24-21)17-25-13-9-19(10-14-25)18-7-3-1-4-8-18/h1,3-4,7-9,15-16H,2,5-6,10-14,17H2
• InChIKey: TXRFHFWKPCLSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)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): 1.8097796
• LogD (pH = 7.4): 3.1944628
• Log P: 3.349108
• 摩尔折射率: 130.056 cm^3
• 极化性: 44.55911 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: 3.29
• LOG S: -4.77
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4