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

• ChemBase编号: 369202
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(CC2)C)CC1)Cc1c(n(nc1C)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C27H35N5O3/c1-17-8-12-31(13-9-17)25(33)20-10-14-30(15-11-20)23-7-5-6-21-24(23)27(35)32(26(21)34)16-22-18(2)28-29(4)19(22)3/h5-7,17,20H,8-16H2,1-4H3
• InChIKey: IJKFWDYDEIYOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methylpiperidine-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-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(trimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-methyl-1-piperidinyl)carbonyl]-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): 2.3571336
• LogD (pH = 7.4): 2.3592856
• Log P: 2.359313
• 摩尔折射率: 148.5854 cm^3
• 极化性: 50.665527 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: 2.68
• LOG S: -6.11
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4