({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 673100
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: n1c(noc1C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN4O2/c1-17-24-22(25-29-17)16-27(15-20-6-4-12-28-20)13-18-8-10-26(11-9-18)14-19-5-2-3-7-21(19)23/h2-3,5,7,18,20H,4,6,8-16H2,1H3
• InChIKey: IESGDADYBIOZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)piperidin-4-yl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6674975
• LogD (pH = 7.4): 2.0521698
• Log P: 3.0559804
• 摩尔折射率: 112.521 cm^3
• 极化性: 42.687206 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.07
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8