N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine

• ChemBase编号: 666995
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(CC(CN(C2CCOCC2)C)CCC1)CCc1c(F)cccc1
• Canonical SMILES: CN(C1CCOCC1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H31FN2O/c1-22(19-9-13-24-14-10-19)15-17-5-4-11-23(16-17)12-8-18-6-2-3-7-20(18)21/h2-3,6-7,17,19H,4-5,8-16H2,1H3
• InChIKey: QFDKPXKLRTYTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyloxan-4-amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl(tetrahydro-2H-pyran-4-yl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4927938
• LogD (pH = 7.4): -0.4753101
• Log P: 2.8361554
• 摩尔折射率: 98.2179 cm^3
• 极化性: 37.971245 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -1.99
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6