1-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 637829
• 分子式: C23H27ClFN3O
• 平均质量: 415.9313832
• 单一同位素质量: 415.1826684
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)c1c(F)cccc1Cl
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C23H27ClFN3O/c1-17-6-2-3-10-21(17)27-14-12-26(13-15-27)18-7-5-11-28(16-18)23(29)22-19(24)8-4-9-20(22)25/h2-4,6,8-10,18H,5,7,11-16H2,1H3
• InChIKey: AWPMYSOGNNDYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(2-chloro-6-fluorobenzoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8876493
• LogD (pH = 7.4): 4.4674835
• Log P: 4.753855
• 摩尔折射率: 116.7711 cm^3
• 极化性: 43.851505 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.16
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3