4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,3-thiazole

• ChemBase编号: 389671
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: n1c(csc1)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)C1CCN(C1)Cc1cscn1
• InChI: InChI=1S/C14H22N2S/c1-2-4-12(5-3-1)13-6-7-16(8-13)9-14-10-17-11-15-14/h10-13H,1-9H2
• InChIKey: PNFLAYFBGYWSDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,3-thiazole
• IUPAC传统名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,3-thiazole
• 别名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.49574128
• LogD (pH = 7.4): 2.2658963
• Log P: 3.0272453
• 摩尔折射率: 72.4499 cm^3
• 极化性: 28.4237 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.55
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3