1-[4-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 755861
• 分子式: C19H28FN3O
• 平均质量: 333.4435232
• 单一同位素质量: 333.22164075
• SMILES: N1(C(=O)C)CCC(NC2CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H28FN3O/c1-15(24)23-11-8-17(9-12-23)21-18-6-4-10-22(14-18)13-16-5-2-3-7-19(16)20/h2-3,5,7,17-18,21H,4,6,8-14H2,1H3
• InChIKey: NAZOWQGXWZHAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)piperidin-1-yl]ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1322715
• LogD (pH = 7.4): -1.2852944
• Log P: 1.412206
• 摩尔折射率: 94.475 cm^3
• 极化性: 36.7194 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -1.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4