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

• ChemBase编号: 415812
• 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)N2C(C)CCCC2)CC1)Cc1ccncc1
• Canonical SMILES: CC1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C26H30N4O3/c1-18-5-2-3-14-29(18)24(31)20-10-15-28(16-11-20)22-7-4-6-21-23(22)26(33)30(25(21)32)17-19-8-12-27-13-9-19/h4,6-9,12-13,18,20H,2-3,5,10-11,14-17H2,1H3
• InChIKey: REPQHNCEOCGGGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 47.66106 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.402839
• LogD (pH = 7.4): 2.5107865
• Log P: 2.512405
• 摩尔折射率: 127.6541 cm^3

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.08