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

• ChemBase编号: 728009
• 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)C1CCN(Cc2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H27N5O/c1-15-4-3-5-17-19(15)23-20(22-17)16-6-9-24(10-7-16)14-18-21-8-11-25(18)12-13-26-2/h3-5,8,11,16H,6-7,9-10,12-14H2,1-2H3,(H,22,23)
• InChIKey: OCEINRZIMUBQKM-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-4-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.866578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13575374
• LogD (pH = 7.4): 1.9181101
• Log P: 2.238486
• 摩尔折射率: 103.0113 cm^3
• 极化性: 40.728622 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.8
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6