({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine

• ChemBase编号: 354278
• 分子式: C22H32FN3S
• 平均质量: 389.5729832
• 单一同位素质量: 389.23009726
• SMILES: n1c(csc1CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)C(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(C)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H32FN3S/c1-17(2)21-16-27-22(24-21)15-25(3)13-19-5-4-11-26(14-19)12-10-18-6-8-20(23)9-7-18/h6-9,16-17,19H,4-5,10-15H2,1-3H3
• InChIKey: HEYIMKLEGVXYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)[(4-isopropyl-1,3-thiazol-2-yl)methyl]methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)[(4-isopropyl-1,3-thiazol-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38463566
• LogD (pH = 7.4): 2.5750394
• Log P: 4.706294
• 摩尔折射率: 112.6833 cm^3
• 极化性: 43.447353 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.07
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7