1-methyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 458941
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1nc2c(n1C)cccc2)N1CCCCC1
• InChI: InChI=1S/C26H32N4O2/c1-28-23-11-5-4-10-22(23)27-25(28)19-29-17-13-20(14-18-29)32-24-12-6-3-9-21(24)26(31)30-15-7-2-8-16-30/h3-6,9-12,20H,2,7-8,13-19H2,1H3
• InChIKey: DZZGGJMBDCRZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({4-[2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1-methyl-2-({4-[2-(1-piperidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7373884
• LogD (pH = 7.4): 3.1359358
• Log P: 3.2983131
• 摩尔折射率: 126.7329 cm^3
• 极化性: 49.85006 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.31
• LOG S: -5.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5