2-chloro-N-[(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 854800
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(n(cnc1)CCOC)CN1CC(CNC(=O)c2c(Cl)cccc2)CCC1
• Canonical SMILES: COCCn1cncc1CN1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C20H27ClN4O2/c1-27-10-9-25-15-22-12-17(25)14-24-8-4-5-16(13-24)11-23-20(26)18-6-2-3-7-19(18)21/h2-3,6-7,12,15-16H,4-5,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: YXXICICOSANOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-N-[(1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 2-chloro-N-[(1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.62

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.607564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21348204
• LogD (pH = 7.4): 1.3524802
• Log P: 1.8832753
• 摩尔折射率: 108.3933 cm^3
• 极化性: 41.287003 Å^3
• 极化表面积: 59.39 Å^2