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

• ChemBase编号: 585032
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)CN1C(=O)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CN1CCCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-22(21(26)15-24-11-5-9-20(24)25)18-8-4-10-23(14-18)19-12-16-6-2-3-7-17(16)13-19/h2-3,6-7,18-19H,4-5,8-15H2,1H3
• InChIKey: WCAZBFRKBZPWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.46652
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7965689
• LogD (pH = 7.4): -0.1656191
• Log P: 1.3594586
• 摩尔折射率: 102.4325 cm^3
• 极化性: 39.551758 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.57
• LOG S: -1.34
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4