1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase编号: 363804
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(Cc2c(nn(c2)C)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)Cc1cn(nc1C)C)cccc2
• InChI: InChI=1S/C26H31N5O/c1-19-21(17-29(2)28-19)18-30-14-12-22(13-15-30)31-25-7-5-4-6-24(25)27-26(31)16-20-8-10-23(32-3)11-9-20/h4-11,17,22H,12-16,18H2,1-3H3
• InChIKey: XDWGYRPRFRXYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-[(4-methoxyphenyl)methyl]-1,3-benzodiazole
• 别名: 1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(4-methoxybenzyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4324526
• LogD (pH = 7.4): 2.453657
• Log P: 3.593423
• 摩尔折射率: 139.0496 cm^3
• 极化性: 50.238102 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.0
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5