1-cyclopentyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 644198
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N1(CCC(C(=O)NCCc2nc[nH]c2)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C16H26N4O/c21-16(18-8-5-14-11-17-12-19-14)13-6-9-20(10-7-13)15-3-1-2-4-15/h11-13,15H,1-10H2,(H,17,19)(H,18,21)
• InChIKey: NSTMASJMNSEVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-cyclopentyl-N-[2-(1H-imidazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2804692
• LogD (pH = 7.4): -1.559558
• Log P: 0.9592031
• 摩尔折射率: 83.2467 cm^3
• 极化性: 32.35853 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5