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

• ChemBase编号: 821035
• 分子式: C29H36FN5O2
• 平均质量: 505.6268432
• 单一同位素质量: 505.28530364
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C29H36FN5O2/c1-22-17-28(32(2)31-22)29(36)35-12-6-8-24(20-35)21-37-25-9-5-7-23(18-25)19-33-13-15-34(16-14-33)27-11-4-3-10-26(27)30/h3-5,7,9-11,17-18,24H,6,8,12-16,19-21H2,1-2H3
• InChIKey: OFSKVNJUVMEZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-[(3-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• 别名: 1-[3-({1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methoxy)benzyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0386536
• LogD (pH = 7.4): 3.520125
• Log P: 3.7271767
• 摩尔折射率: 156.3133 cm^3
• 极化性: 54.485786 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -6.39
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7