2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 794310
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)NCCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-23-16-14-21-19(23)11-10-18-9-5-6-15-24(18)20(25)22-13-12-17-7-3-2-4-8-17/h2-4,7-8,14,16,18H,5-6,9-13,15H2,1H3,(H,22,25)
• InChIKey: UKGVGCQRUUHWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-2-yl)ethyl]-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.448516
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9255291
• LogD (pH = 7.4): 2.6204493
• Log P: 2.6589813
• 摩尔折射率: 100.258 cm^3
• 极化性: 38.527843 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.16
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6