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

• ChemBase编号: 461525
• 分子式: C30H32N4O3S
• 平均质量: 528.66508
• 单一同位素质量: 528.2195119
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C(C)CCCC2)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3S/c1-20-9-5-6-16-33(20)28(35)22-12-8-15-32(17-22)25-14-7-13-23-27(25)30(37)34(29(23)36)18-26-31-24(19-38-26)21-10-3-2-4-11-21/h2-4,7,10-11,13-14,19-20,22H,5-6,8-9,12,15-18H2,1H3
• InChIKey: UMNBMFJWTYZPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(2-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-{3-[(2-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• LogD (pH = 7.4): 4.651019
• Log P: 4.6510196
• 摩尔折射率: 148.9566 cm^3
• 极化性: 57.27371 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.650963

Provided by Chembridge

• Log P: 5.65
• LOG S: -7.2
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0