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

• ChemBase编号: 578568
• 分子式: C25H30N4O3S
• 平均质量: 466.5957
• 单一同位素质量: 466.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(CCC2)C)CCC1)Cc1nc(cs1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)C
• InChI: InChI=1S/C25H30N4O3S/c1-16-6-4-11-28(12-16)23(30)18-7-5-10-27(13-18)20-9-3-8-19-22(20)25(32)29(24(19)31)14-21-26-17(2)15-33-21/h3,8-9,15-16,18H,4-7,10-14H2,1-2H3
• InChIKey: CPOWLVUFAQJCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[3-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
• 别名: 4-{3-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[(4-methyl-1,3-thiazol-2-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): 2.69753
• LogD (pH = 7.4): 2.6977098
• Log P: 2.697712
• 摩尔折射率: 128.8367 cm^3
• 极化性: 48.13125 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -5.64
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4