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

• ChemBase编号: 358357
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCCCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C25H28N4O3/c30-23(28-13-4-1-5-14-28)18-10-15-27(16-11-18)21-9-6-8-20-22(21)25(32)29(24(20)31)17-19-7-2-3-12-26-19/h2-3,6-9,12,18H,1,4-5,10-11,13-17H2
• InChIKey: UKTJKLJRSFTSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-(pyridin-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(1-piperidinylcarbonyl)-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): 2.160069
• LogD (pH = 7.4): 2.1770804
• Log P: 2.177302
• 摩尔折射率: 122.7131 cm^3
• 极化性: 45.824116 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: 2.11
• LOG S: -4.52
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4