4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 421450
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H33N5O3/c1-17-21(18(2)28(3)27-17)16-31-25(33)20-8-7-9-22(23(20)26(31)34)29-14-10-19(11-15-29)24(32)30-12-5-4-6-13-30/h7-9,19H,4-6,10-16H2,1-3H3
• InChIKey: VTPBZTHTYWPBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[(trimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[(trimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0701146
• LogD (pH = 7.4): 2.0722663
• Log P: 2.072294
• 摩尔折射率: 144.0368 cm^3
• 极化性: 48.828968 Å^3
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -5.59
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4