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

• ChemBase编号: 334658
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(CCC2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C26H30N4O3/c1-18-6-5-13-29(16-18)24(31)19-10-14-28(15-11-19)22-9-4-8-21-23(22)26(33)30(25(21)32)17-20-7-2-3-12-27-20/h2-4,7-9,12,18-19H,5-6,10-11,13-17H2,1H3
• InChIKey: QIBUPZFVRPONGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(3-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(2-pyridinylmethyl)-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): 2.525041
• LogD (pH = 7.4): 2.5420532
• Log P: 2.5422747
• 摩尔折射率: 127.1847 cm^3
• 极化性: 47.662148 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: 2.63
• LOG S: -5.43
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4