1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-yl)piperidin-3-amine

• ChemBase编号: 527634
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(Cc2c(F)cccc2)CC(N(C2CCOCC2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)C1CCOCC1
• InChI: InChI=1S/C18H27FN2O/c1-20(16-8-11-22-12-9-16)17-6-4-10-21(14-17)13-15-5-2-3-7-18(15)19/h2-3,5,7,16-17H,4,6,8-14H2,1H3
• InChIKey: CEDRTIDANHDILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-yl)piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxan-4-yl)piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0757298
• LogD (pH = 7.4): -0.2716534
• Log P: 2.5027397
• 摩尔折射率: 88.5229 cm^3
• 极化性: 34.35958 Å^3
• 极化表面积: 15.71 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: 0
• Log P: 2.64
• LOG S: -0.82
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4