1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine

• ChemBase编号: 584520
• 分子式: C31H38FN3O3S
• 平均质量: 551.7151232
• 单一同位素质量: 551.26179131
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCOc2c(ccc(c2)CN2CCN(c3ccc(cc3)F)CC2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1sccc1C)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C31H38FN3O3S/c1-23-13-20-39-30(23)31(36)35-14-4-3-5-27(35)12-19-38-29-21-24(6-11-28(29)37-2)22-33-15-17-34(18-16-33)26-9-7-25(32)8-10-26/h6-11,13,20-21,27H,3-5,12,14-19,22H2,1-2H3
• InChIKey: GKYXAMMOPSSNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[(4-methoxy-3-{2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl]piperazine
• 别名: 1-(4-fluorophenyl)-4-[4-methoxy-3-(2-{1-[(3-methyl-2-thienyl)carbonyl]-2-piperidinyl}ethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1952934
• LogD (pH = 7.4): 5.730362
• Log P: 5.976351
• 摩尔折射率: 155.8616 cm^3
• 极化性: 58.93708 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.7
• LOG S: -6.67
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8