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

• ChemBase编号: 673424
• 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(NC(C(=O)NC)C)cc1
• Canonical SMILES: CNC(=O)C(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(22(28)24-2)26-21-11-10-20(16-25-21)23(29)27-14-12-19(13-15-27)9-8-18-6-4-3-5-7-18/h3-7,10-11,16-17,19H,8-9,12-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: SQZRNHABIUFJBY-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)propanamide
• IUPAC传统名: N-methyl-2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propanamide
• 别名: N~1~-methyl-N~2~-(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)alaninamide

理论计算性质

JChem

• Acid pKa: 14.725845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6432946
• LogD (pH = 7.4): 2.7431624
• Log P: 2.744609
• 摩尔折射率: 116.5652 cm^3
• 极化性: 43.656406 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: 2.24
• LOG S: -3.99
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7