1-(2-fluorophenyl)-4-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

• ChemBase编号: 763321
• 分子式: C29H34FN3O2S
• 平均质量: 507.6625632
• 单一同位素质量: 507.23557656
• SMILES: c1(C(=O)N2CC(COc3cc(CN4CCN(c5c(F)cccc5)CC4)ccc3)CCC2)sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C29H34FN3O2S/c1-22-11-12-28(36-22)29(34)33-13-5-7-24(20-33)21-35-25-8-4-6-23(18-25)19-31-14-16-32(17-15-31)27-10-3-2-9-26(27)30/h2-4,6,8-12,18,24H,5,7,13-17,19-21H2,1H3
• InChIKey: IDRPDCHAHXODAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(3-{[1-(5-methylthiophene-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[3-({1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinyl}methoxy)benzyl]piperazine

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1182847
• LogD (pH = 7.4): 5.599637
• Log P: 5.806688
• 摩尔折射率: 144.8871 cm^3
• 极化性: 54.574352 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -6.83
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7