N-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide

• ChemBase编号: 393933
• 分子式: C27H30FN3O
• 平均质量: 431.5450032
• 单一同位素质量: 431.23729082
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3cc(F)ccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cccc(c1)F
• InChI: InChI=1S/C27H30FN3O/c1-19-6-11-26(20(2)16-19)27(32)30-24-7-9-25(10-8-24)31-14-12-23(13-15-31)29-18-21-4-3-5-22(28)17-21/h3-11,16-17,23,29H,12-15,18H2,1-2H3,(H,30,32)
• InChIKey: IQDJMFOLSCWIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• IUPAC传统名: N-[4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2,4-dimethylbenzamide
• 别名: N-(4-{4-[(3-fluorobenzyl)amino]-1-piperidinyl}phenyl)-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.943507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.536156
• LogD (pH = 7.4): 3.655365
• Log P: 5.7109504
• 摩尔折射率: 131.0879 cm^3
• 极化性: 48.69837 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 5.0
• LOG S: -6.99
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6