N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 391748
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)CN1CCCC1=O
• InChI: InChI=1S/C23H34N4O2/c28-22-8-4-12-26(22)18-23(29)27(17-20-5-3-11-24-15-20)16-19-9-13-25(14-10-19)21-6-1-2-7-21/h3,5,11,15,19,21H,1-2,4,6-10,12-14,16-18H2
• InChIKey: MLKCLETXPSZFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(2-oxo-1-pyrrolidinyl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.428656
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4154677
• LogD (pH = 7.4): -1.3902194
• Log P: 1.111369
• 摩尔折射率: 113.9928 cm^3
• 极化性: 44.331676 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7