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

• ChemBase编号: 722808
• 分子式: C29H34FN3O2S
• 平均质量: 507.6625632
• 单一同位素质量: 507.23557656
• SMILES: C(=O)(c1c(ccs1)C)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C29H34FN3O2S/c1-22-11-17-36-28(22)29(34)33-12-5-7-24(20-33)21-35-25-8-4-6-23(18-25)19-31-13-15-32(16-14-31)27-10-3-2-9-26(27)30/h2-4,6,8-11,17-18,24H,5,7,12-16,19-21H2,1H3
• InChIKey: AGFGIGCTHPDOLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9858453
• LogD (pH = 7.4): 5.467198
• Log P: 5.674248
• 摩尔折射率: 144.872 cm^3
• 极化性: 54.570644 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.89
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7