2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1-ethyl-1H-1,3-benzodiazole

• ChemBase编号: 634839
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)C(=O)c2cccc(c2)Cl)nc2c1cccc2
• InChI: InChI=1S/C22H24ClN3O/c1-2-26-20-11-4-3-10-19(20)24-21(26)15-25-12-6-8-17(14-25)22(27)16-7-5-9-18(23)13-16/h3-5,7,9-11,13,17H,2,6,8,12,14-15H2,1H3
• InChIKey: MEOZWIWVNWRDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1-ethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-1-ethyl-1,3-benzodiazole
• 别名: (3-chlorophenyl){1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.343151
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9416213
• LogD (pH = 7.4): 4.2982807
• Log P: 4.441853
• 摩尔折射率: 109.3333 cm^3
• 极化性: 43.45778 Å^3
• 极化表面积: 38.13 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: 4
• 质子供体: 0
• Log P: 4.89
• LOG S: -4.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4