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

• ChemBase编号: 575019
• 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)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)Cc1cnccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c1-18-9-13-28(14-10-18)24(31)20-6-4-12-29(17-20)22-8-2-7-21-23(22)26(33)30(25(21)32)16-19-5-3-11-27-15-19/h2-3,5,7-8,11,15,18,20H,4,6,9-10,12-14,16-17H2,1H3
• InChIKey: WZQGRXKOOVNJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-2-(3-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): 2.466961
• LogD (pH = 7.4): 2.5377543
• Log P: 2.5387566
• 摩尔折射率: 127.6299 cm^3
• 极化性: 47.66129 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: 3.71
• LOG S: -4.61
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4