N-cyclohexyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 588266
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(C2CCCCC2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H35N3O4/c1-27(19-7-3-2-4-8-19)24(30)18-12-14-28(15-13-18)22-11-5-10-21-23(22)26(32)29(25(21)31)17-20-9-6-16-33-20/h5,10-11,18-20H,2-4,6-9,12-17H2,1H3
• InChIKey: FOHBKIPOHPZRCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-4-yl]-N-methylpiperidine-4-carboxamide
• 别名: N-cyclohexyl-1-[1,3-dioxo-2-(tetrahydro-2-furanylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9563997
• LogD (pH = 7.4): 2.956521
• Log P: 2.9565227
• 摩尔折射率: 127.9065 cm^3
• 极化性: 48.15473 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5