({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 599931
• 分子式: C24H30FN3OS
• 平均质量: 427.5779032
• 单一同位素质量: 427.20936182
• SMILES: n1c(oc(c1CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccs1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3OS/c1-18-22(26-24(29-18)23-6-4-14-30-23)17-27(2)15-20-5-3-12-28(16-20)13-11-19-7-9-21(25)10-8-19/h4,6-10,14,20H,3,5,11-13,15-17H2,1-2H3
• InChIKey: KFOVMCQZWDFKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04126391
• LogD (pH = 7.4): 2.429507
• Log P: 4.624285
• 摩尔折射率: 131.6834 cm^3
• 极化性: 46.92564 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.69
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 8