3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase编号: 774325
• 分子式: C22H24ClFN4O
• 平均质量: 414.9035632
• 单一同位素质量: 414.16226731
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24ClFN4O/c23-17-13-16(6-7-18(17)24)25-22(29)8-5-15-9-11-28(12-10-15)14-21-26-19-3-1-2-4-20(19)27-21/h1-4,6-7,13,15H,5,8-12,14H2,(H,25,29)(H,26,27)
• InChIKey: AHYLIBCROKMYPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC传统名: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-4-yl]-N-(3-chloro-4-fluorophenyl)propanamide
• 别名: 3-[1-(1H-benzimidazol-2-ylmethyl)-4-piperidinyl]-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.479539
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9901673
• LogD (pH = 7.4): 3.6898081
• Log P: 4.1613965
• 摩尔折射率: 113.6947 cm^3
• 极化性: 44.347343 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6