2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 851991
• 分子式: C30H38FN5O2
• 平均质量: 519.6534232
• 单一同位素质量: 519.3009537
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cn1nc(cc1C)C
• InChI: InChI=1S/C30H38FN5O2/c1-23-17-24(2)36(32-23)21-30(37)35-12-6-8-26(20-35)22-38-27-9-5-7-25(18-27)19-33-13-15-34(16-14-33)29-11-4-3-10-28(29)31/h3-5,7,9-11,17-18,26H,6,8,12-16,19-22H2,1-2H3
• InChIKey: GLXZDZHNYQWDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 2.1362174
• LogD (pH = 7.4): 3.6200552
• Log P: 3.8271375
• 摩尔折射率: 160.4139 cm^3
• 极化性: 56.534252 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -6.29
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 8