N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 497695
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(N2CCC(NC(=O)CC3c4c(CC3)cccc4)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c23-15-18-5-3-11-24-22(18)26-12-9-19(10-13-26)25-21(27)14-17-8-7-16-4-1-2-6-20(16)17/h1-6,11,17,19H,7-10,12-14H2,(H,25,27)
• InChIKey: JCFHRPDHCWRBQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.634699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.95889
• LogD (pH = 7.4): 2.9598067
• Log P: 2.9598184
• 摩尔折射率: 106.3009 cm^3
• 极化性: 40.084682 Å^3
• 极化表面积: 69.02 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.43
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4