({4-[1-(3-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 740204
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(C(=O)c2cc(F)ccc2)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C21H25FN2O/c1-23(2)15-16-9-11-17(12-10-16)20-8-3-4-13-24(20)21(25)18-6-5-7-19(22)14-18/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3
• InChIKey: CHIZGQHQQSMYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(3-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(3-fluorobenzoyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1-(3-fluorobenzoyl)-2-piperidinyl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8329968
• LogD (pH = 7.4): 2.463255
• Log P: 3.9899433
• 摩尔折射率: 100.1137 cm^3
• 极化性: 37.925034 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.26
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4