1-{3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 564261
• 分子式: C21H25FN2O
• 平均质量: 340.4344032
• 单一同位素质量: 340.19509165
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H25FN2O/c1-16(25)18-8-4-6-17(12-18)13-23-20-9-5-11-24(15-20)14-19-7-2-3-10-21(19)22/h2-4,6-8,10,12,20,23H,5,9,11,13-15H2,1H3
• InChIKey: YKEMZDYVJDMGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)methyl]phenyl}ethanone
• 别名: 1-[3-({[1-(2-fluorobenzyl)-3-piperidinyl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• LogD (pH = 5.5): 0.24374738
• LogD (pH = 7.4): 1.6121764
• Log P: 3.4406264
• 摩尔折射率: 99.7681 cm^3
• 极化性: 38.519127 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.060705
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.78
• LOG S: -3.03
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1