N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-4-carboxamide

• ChemBase编号: 323720
• 分子式: C27H33N3O3S
• 平均质量: 479.63422
• 单一同位素质量: 479.22426293
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC2CC2)CCC)CC1)C(c1sccc1)C
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C)CC1CC1
• InChI: InChI=1S/C27H33N3O3S/c1-3-13-29(17-19-9-10-19)25(31)20-11-14-28(15-12-20)22-7-4-6-21-24(22)27(33)30(26(21)32)18(2)23-8-5-16-34-23/h4-8,16,18-20H,3,9-15,17H2,1-2H3
• InChIKey: MYNXBCAREIWTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propylpiperidine-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(thiophen-2-yl)ethyl]isoindol-4-yl}-N-propylpiperidine-4-carboxamide
• 别名: N-(cyclopropylmethyl)-1-{1,3-dioxo-2-[1-(2-thienyl)ethyl]-2,3-dihydro-1H-isoindol-4-yl}-N-propyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4523787
• LogD (pH = 7.4): 4.452499
• Log P: 4.4525003
• 摩尔折射率: 135.7735 cm^3
• 极化性: 50.902542 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.09
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6