(1s,4s)-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-ol

• ChemBase编号: 510404
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H26N4O2S/c24-17-5-3-14(4-6-17)19(25)23-8-1-2-15(10-23)18-20-7-9-22(18)11-16-12-26-13-21-16/h7,9,12-15,17,24H,1-6,8,10-11H2/t14-,15?,17+
• InChIKey: DJWJRJJLRFAWCV-WPGWJPAASA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}cyclohexan-1-ol
• 别名: cis-4-({3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)cyclohexanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.2366356
• Log P: 1.2624657
• 摩尔折射率: 100.3642 cm^3
• 极化性: 38.77259 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.15645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62140715

Provided by Chembridge

• Log P: 0.27
• LOG S: -3.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1