2-(4-chloro-2-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 432046
• 分子式: C26H25ClN4O2
• 平均质量: 460.9553
• 单一同位素质量: 460.16660374
• SMILES: c1(nc2c(n1C1CCN(C(=O)COc3c(cc(cc3)Cl)C)CC1)cccc2)c1ncccc1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C26H25ClN4O2/c1-18-16-19(27)9-10-24(18)33-17-25(32)30-14-11-20(12-15-30)31-23-8-3-2-6-21(23)29-26(31)22-7-4-5-13-28-22/h2-10,13,16,20H,11-12,14-15,17H2,1H3
• InChIKey: QYDBHKMFWOKVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(4-chloro-2-methylphenoxy)acetyl]-4-piperidinyl}-2-(2-pyridinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 16.584991
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.564036
• LogD (pH = 7.4): 4.564196
• Log P: 4.5641985
• 摩尔折射率: 137.9683 cm^3
• 极化性: 51.290554 Å^3
• 极化表面积: 60.25 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: 4.67
• LOG S: -6.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5