2-(1-{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 855095
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1C(c2ncccc2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H30N4O3S/c1-28-13-12-25-18(14-23-21(25)29(26,27)16-17-8-9-17)15-24-11-5-3-7-20(24)19-6-2-4-10-22-19/h2,4,6,10,14,17,20H,3,5,7-9,11-13,15-16H2,1H3
• InChIKey: QIGZMUZFSXNCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9583288
• LogD (pH = 7.4): 2.0002325
• Log P: 2.0007942
• 摩尔折射率: 112.5299 cm^3
• 极化性: 44.622936 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: 1.79
• LOG S: -1.51
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8