N-butyl-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide

• ChemBase编号: 692811
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(CCCC)C)CCC1)Cc1nc(cs1)C
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C)C
• InChI: InChI=1S/C24H30N4O3S/c1-4-5-11-26(3)22(29)17-8-7-12-27(13-17)19-10-6-9-18-21(19)24(31)28(23(18)30)14-20-25-16(2)15-32-20/h6,9-10,15,17H,4-5,7-8,11-14H2,1-3H3
• InChIKey: XVGQCPNDJZFIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-butyl-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carboxamide
• 别名: N-butyl-N-methyl-1-{2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.806091
• LogD (pH = 7.4): 2.80627
• Log P: 2.806272
• 摩尔折射率: 126.0967 cm^3
• 极化性: 47.01548 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.18
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5