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

• ChemBase编号: 467667
• 分子式: C23H33FN4OS
• 平均质量: 432.5977232
• 单一同位素质量: 432.23591092
• SMILES: c1(ncc(s1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4OS/c1-26(18-22-16-25-23(30-22)28-12-14-29-15-13-28)17-20-7-10-27(11-8-20)9-6-19-2-4-21(24)5-3-19/h2-5,16,20H,6-15,17-18H2,1H3
• InChIKey: UWJVWBZYGKLYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2511075
• LogD (pH = 7.4): 0.90293217
• Log P: 3.9229114
• 摩尔折射率: 122.4227 cm^3
• 极化性: 46.47994 Å^3
• 极化表面积: 31.84 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: 3.48
• LOG S: -3.32
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8