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

• ChemBase编号: 773607
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCC(=O)NC)cc1
• Canonical SMILES: CNC(=O)CNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)16-25-20-10-9-19(15-24-20)22(28)26-13-11-18(12-14-26)8-7-17-5-3-2-4-6-17/h2-6,9-10,15,18H,7-8,11-14,16H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FIIWFQMSXJQKGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0685596
• LogD (pH = 7.4): 2.1743011
• Log P: 2.1758447
• 摩尔折射率: 112.0713 cm^3
• 极化性: 41.815388 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7