N-(1-methoxypropan-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 489970
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC(COC)C)cc1
• Canonical SMILES: COCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-18(17-28-2)25-22-11-10-21(16-24-22)23(27)26-14-12-20(13-15-26)9-8-19-6-4-3-5-7-19/h3-7,10-11,16,18,20H,8-9,12-15,17H2,1-2H3,(H,24,25)
• InChIKey: CUNGXGBMPWPGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-(2-methoxy-1-methylethyl)-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 18.601576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5351644
• LogD (pH = 7.4): 3.6490471
• Log P: 3.6507275
• 摩尔折射率: 114.7301 cm^3
• 极化性: 43.141766 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 3.41
• LOG S: -4.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8