2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-ylmethyl)acetamide

• ChemBase编号: 525342
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCC1CCNCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCC1CCNCC1
• InChI: InChI=1S/C17H24N2O/c20-17(19-12-13-7-9-18-10-8-13)11-15-6-5-14-3-1-2-4-16(14)15/h1-4,13,15,18H,5-12H2,(H,19,20)
• InChIKey: JPZBQTNIKRWWEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(piperidin-4-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(4-piperidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.146196
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3078964
• LogD (pH = 7.4): -0.64024574
• Log P: 1.9133698
• 摩尔折射率: 81.4475 cm^3
• 极化性: 31.793541 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.0
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4