1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one

• ChemBase编号: 345806
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCSCc2ccc(F)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3OS/c1-2-23-13-10-22-20(23)17-7-11-24(12-8-17)19(25)9-14-26-15-16-3-5-18(21)6-4-16/h3-6,10,13,17H,2,7-9,11-12,14-15H2,1H3
• InChIKey: XBJCUFHNTBMSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{3-[(4-fluorobenzyl)thio]propanoyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4108787
• LogD (pH = 7.4): 3.0625842
• Log P: 3.093385
• 摩尔折射率: 105.0557 cm^3
• 极化性: 40.109768 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7