1-[(2-fluorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine

• ChemBase编号: 677626
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: N1(Cc2c(F)cccc2)CC(NCC(CN2CCOCC2)(C)C)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H34FN3O/c1-21(2,17-24-10-12-26-13-11-24)16-23-19-7-5-9-25(15-19)14-18-6-3-4-8-20(18)22/h3-4,6,8,19,23H,5,7,9-17H2,1-2H3
• InChIKey: ZIIYOMYIZIDFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-methyl-2-(morpholin-4-ylmethyl)propyl]piperidin-3-amine
• 别名: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-1-(2-fluorobenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1481619
• LogD (pH = 7.4): 0.47305033
• Log P: 2.9902847
• 摩尔折射率: 105.471 cm^3
• 极化性: 41.413162 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.87
• LOG S: -1.0
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 7