1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 492690
• 分子式: C19H28N4O3S2
• 平均质量: 424.58062
• 单一同位素质量: 424.16028278
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(c2nccs2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H28N4O3S2/c1-26-10-9-23-16(12-21-19(23)28(24,25)14-15-5-6-15)13-22-8-3-2-4-17(22)18-20-7-11-27-18/h7,11-12,15,17H,2-6,8-10,13-14H2,1H3
• InChIKey: UQIXOBAISFVVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8510121
• LogD (pH = 7.4): 1.8687235
• Log P: 1.8689541
• 摩尔折射率: 109.7444 cm^3
• 极化性: 43.345325 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.11
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8