2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 391502
• 分子式: C30H35N5O4
• 平均质量: 529.63
• 单一同位素质量: 529.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1)CC1(O)CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C30H35N5O4/c1-39-23-10-8-21(9-11-23)27-22(18-31-32-27)19-33-14-16-34(17-15-33)25-7-5-6-24-26(25)29(37)35(28(24)36)20-30(38)12-3-2-4-13-30/h5-11,18,38H,2-4,12-17,19-20H2,1H3,(H,31,32)
• InChIKey: MZHHMGQRVFWNEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-[(1-hydroxycyclohexyl)methyl]-4-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 1.7607967
• LogD (pH = 7.4): 3.421043
• Log P: 3.8092613
• 摩尔折射率: 151.4137 cm^3
• 极化性: 57.914837 Å^3
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.1425
• 质子受体: 7
• 质子供体: 2

Provided by Chembridge

• Log P: 4.1
• LOG S: -5.28
• 极化表面积: 102.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2