N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide

• ChemBase编号: 720999
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCCNC(=O)C)cc1
• Canonical SMILES: CC(=O)NCCNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-18(28)24-13-14-25-22-10-9-21(17-26-22)23(29)27-15-11-20(12-16-27)8-7-19-5-3-2-4-6-19/h2-6,9-10,17,20H,7-8,11-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: UOQQXPDOTKEOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)ethyl]acetamide
• 别名: N-{2-[(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.987797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.177564
• LogD (pH = 7.4): 2.3011436
• Log P: 2.302991
• 摩尔折射率: 116.6614 cm^3
• 极化性: 43.656754 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.96
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8