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

• ChemBase编号: 459267
• 分子式: C31H40FN5O3
• 平均质量: 549.6794032
• 单一同位素质量: 549.31151839
• SMILES: c1(C(=O)N2C(CCOc3c(ccc(c3)CN3CCN(c4ccc(cc4)F)CC3)OC)CCCC2)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cc(nn1C)C)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C31H40FN5O3/c1-23-20-28(34(2)33-23)31(38)37-14-5-4-6-27(37)13-19-40-30-21-24(7-12-29(30)39-3)22-35-15-17-36(18-16-35)26-10-8-25(32)9-11-26/h7-12,20-21,27H,4-6,13-19,22H2,1-3H3
• InChIKey: NACHETMLGPRABS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.26
• LOG S: -6.36
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6

JChem

• LogD (pH = 5.5): 2.2481022
• LogD (pH = 7.4): 3.7832892
• Log P: 4.029279
• 摩尔折射率: 167.3029 cm^3
• 极化性: 58.852562 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0