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

• ChemBase编号: 444771
• 分子式: C20H28FN3S
• 平均质量: 361.5198232
• 单一同位素质量: 361.19879713
• SMILES: n1c(sc(c1)CN(CC1CN(CCc2c(F)cccc2)CCC1)C)C
• Canonical SMILES: CN(Cc1cnc(s1)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H28FN3S/c1-16-22-12-19(25-16)15-23(2)13-17-6-5-10-24(14-17)11-9-18-7-3-4-8-20(18)21/h3-4,7-8,12,17H,5-6,9-11,13-15H2,1-2H3
• InChIKey: GMRGUEKLTPMTNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.337092
• LogD (pH = 7.4): 1.4642416
• Log P: 3.5137393
• 摩尔折射率: 103.7882 cm^3
• 极化性: 39.768105 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.09
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7