3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 820162
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: C1(=O)NC(CC(=O)N2CCC(CC2)Oc2ccc(CN(Cc3cn(nc3)C)C)cc2)c2c1cccc2
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C28H33N5O3/c1-31(18-21-16-29-32(2)19-21)17-20-7-9-22(10-8-20)36-23-11-13-33(14-12-23)27(34)15-26-24-5-3-4-6-25(24)28(35)30-26/h3-10,16,19,23,26H,11-15,17-18H2,1-2H3,(H,30,35)
• InChIKey: CIBHFPKBCJDWMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-oxoethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-(2-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-1-piperidinyl}-2-oxoethyl)-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.245706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32031026
• LogD (pH = 7.4): 1.4112474
• Log P: 1.9599032
• 摩尔折射率: 150.7004 cm^3
• 极化性: 53.118793 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.32
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 8