(2-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1,3-thiazol-4-yl)methanol

• ChemBase编号: 316372
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1nc(cs1)CO)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1scc(n1)CO)nc[nH]2
• InChI: InChI=1S/C18H27N5OS/c1-2-3-7-23-8-4-15-16(20-13-19-15)18(23)5-9-22(10-6-18)17-21-14(11-24)12-25-17/h12-13,24H,2-11H2,1H3,(H,19,20)
• InChIKey: GHCCDWAOKKDMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1,3-thiazol-4-yl)methanol
• 别名: [2-(5-butyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1,3-thiazol-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.917079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36870736
• LogD (pH = 7.4): 1.1529859
• Log P: 1.73597
• 摩尔折射率: 101.1692 cm^3
• 极化性: 38.362045 Å^3
• 极化表面积: 68.28 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -1.58
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5