5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 332862
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)Cn1nnc(c1)C1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)c1nnn(c1)Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H26N6O/c1-4-24-9-5-6-15(12-24)16-13-25(21-20-16)11-14-7-8-17-18(10-14)23(3)19(26)22(17)2/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3
• InChIKey: CMOIXJAIYLSDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[4-(1-ethylpiperidin-3-yl)-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8739265
• LogD (pH = 7.4): 0.8370911
• Log P: 2.1375768
• 摩尔折射率: 113.012 cm^3
• 极化性: 38.33999 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.28
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 4