{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 765829
• 分子式: C23H28FN3OS
• 平均质量: 413.5513232
• 单一同位素质量: 413.19371175
• SMILES: n1c(csc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1scc(n1)c1ccc(cc1)F)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H28FN3OS/c1-17-3-8-21(28-17)14-27-11-9-18(10-12-27)13-26(2)15-23-25-22(16-29-23)19-4-6-20(24)7-5-19/h3-8,16,18H,9-15H2,1-2H3
• InChIKey: FJSZAYCSARXQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: {[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}(methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4962813
• LogD (pH = 7.4): 1.9730599
• Log P: 4.2940674
• 摩尔折射率: 116.539 cm^3
• 极化性: 45.815907 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.47
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7