({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 574331
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1c(cco1)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1ccon1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H26FN3O/c1-22(15-18-9-12-24-21-18)13-16-5-4-10-23(14-16)11-8-17-6-2-3-7-19(17)20/h2-3,6-7,9,12,16H,4-5,8,10-11,13-15H2,1H3
• InChIKey: HUHINVUQKXLLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.96706194
• LogD (pH = 7.4): 1.2995418
• Log P: 3.0454597
• 摩尔折射率: 95.2748 cm^3
• 极化性: 36.216476 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 2.7
• LOG S: -1.92
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7