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

• ChemBase编号: 771026
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(ncc(s1)CN1CCC(Cc2ccc(F)cc2)CC1)N1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H26FN3OS/c21-18-3-1-16(2-4-18)13-17-5-7-23(8-6-17)15-19-14-22-20(26-19)24-9-11-25-12-10-24/h1-4,14,17H,5-13,15H2
• InChIKey: GSTSNWZOXJVVJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• IUPAC传统名: 4-[5-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)-1,3-thiazol-2-yl]morpholine
• 别名: 4-(5-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.310857
• LogD (pH = 7.4): 3.0708494
• Log P: 4.138128
• 摩尔折射率: 104.1726 cm^3
• 极化性: 39.439285 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.07
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5