N-[(1-benzylpiperidin-4-yl)methyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 335608
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(Cc2ccccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H36N4O2/c29-23(16-22-24(30)25-12-15-28(22)21-8-4-5-9-21)26-17-19-10-13-27(14-11-19)18-20-6-2-1-3-7-20/h1-3,6-7,19,21-22H,4-5,8-18H2,(H,25,30)(H,26,29)
• InChIKey: DRFBIMYQGFYIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-(1-cyclopentyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.399868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4605742
• LogD (pH = 7.4): -0.26127723
• Log P: 1.8236289
• 摩尔折射率: 119.3657 cm^3
• 极化性: 46.758945 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.02
• LOG S: -1.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7