4-[3-(4-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: 486041
• 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)N2CCC(CC2)C)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C30H32N4O3S/c1-20-12-15-32(16-13-20)28(35)22-9-6-14-33(17-22)25-11-5-10-23-27(25)30(37)34(29(23)36)18-26-31-24(19-38-26)21-7-3-2-4-8-21/h2-5,7-8,10-11,19-20,22H,6,9,12-18H2,1H3
• InChIKey: RHDUIEWMAVQZPL-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5214076
• LogD (pH = 7.4): 4.521463
• Log P: 4.521464
• 摩尔折射率: 149.0864 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.65
• LOG S: -6.9
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5