2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 590167
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(Cc2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H27N5O/c1-15-5-3-7-17-19(15)23-20(22-17)16-6-4-9-24(13-16)14-18-21-8-10-25(18)11-12-26-2/h3,5,7-8,10,16H,4,6,9,11-14H2,1-2H3,(H,22,23)
• InChIKey: NRPPOERLZGKXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• 摩尔折射率: 102.8573 cm^3
• 极化性: 40.728462 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.759937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.077110484
• LogD (pH = 7.4): 1.9849051
• Log P: 2.3943934

Provided by Chembridge

• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.97