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

• ChemBase编号: 605092
• 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(NCC(=O)N(C)C)cc1
• Canonical SMILES: O=C(N(C)C)CNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-26(2)22(28)17-25-21-11-10-20(16-24-21)23(29)27-14-12-19(13-15-27)9-8-18-6-4-3-5-7-18/h3-7,10-11,16,19H,8-9,12-15,17H2,1-2H3,(H,24,25)
• InChIKey: BHSZXEOWAQXRGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2922533
• LogD (pH = 7.4): 2.3979776
• Log P: 2.3995209
• 摩尔折射率: 116.968 cm^3
• 极化性: 43.6565 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.2
• LOG S: -3.96
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7