4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 600366
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(O)CCC2)CC1)Cc1sccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C24H27N3O4S/c28-17-4-2-10-26(14-17)22(29)16-8-11-25(12-9-16)20-7-1-6-19-21(20)24(31)27(23(19)30)15-18-5-3-13-32-18/h1,3,5-7,13,16-17,28H,2,4,8-12,14-15H2
• InChIKey: CTKWFXIMMQUPPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3-hydroxypiperidine-1-carbonyl)piperidin-1-yl]-2-(thiophen-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(3-hydroxy-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(2-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.867483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.151359
• LogD (pH = 7.4): 2.1514785
• Log P: 2.1514802
• 摩尔折射率: 123.6436 cm^3
• 极化性: 46.044125 Å^3
• 极化表面积: 81.16 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: 1
• Log P: 2.37
• LOG S: -5.25
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4