3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 332116
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O2/c21-20(26)24-7-3-6-17(14-24)19(25)23-10-8-22(9-11-23)18-12-15-4-1-2-5-16(15)13-18/h1-2,4-5,17-18H,3,6-14H2,(H2,21,26)
• InChIKey: ODOFHKLBJVTKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1433104
• LogD (pH = 7.4): 0.5198353
• Log P: 0.9128554
• 摩尔折射率: 101.177 cm^3
• 极化性: 38.850487 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.39
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2