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

• ChemBase编号: 841933
• 分子式: C23H26ClFN4O
• 平均质量: 428.9301432
• 单一同位素质量: 428.17791737
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H26ClFN4O/c1-28-21-5-3-2-4-20(21)27-22(28)15-29-12-10-16(11-13-29)6-9-23(30)26-17-7-8-19(25)18(24)14-17/h2-5,7-8,14,16H,6,9-13,15H2,1H3,(H,26,30)
• InChIKey: UHNJEEOKRBHDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0415761
• LogD (pH = 7.4): 3.7845428
• Log P: 4.3850727
• 摩尔折射率: 118.5914 cm^3
• 极化性: 46.10749 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6