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

• ChemBase编号: 329434
• 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)N2CCCCCC2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C26H30N4O3/c31-24(29-13-3-1-2-4-14-29)20-10-15-28(16-11-20)22-9-5-8-21-23(22)26(33)30(25(21)32)18-19-7-6-12-27-17-19/h5-9,12,17,20H,1-4,10-11,13-16,18H2
• InChIKey: ZZUVXNBZBWCAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(1-azepanylcarbonyl)-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): 2.46852
• LogD (pH = 7.4): 2.5393953
• Log P: 2.5403986
• 摩尔折射率: 127.8363 cm^3
• 极化性: 47.661316 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: 2.67
• LOG S: -4.76
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4