2-(4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 685245
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H27N3O3/c1-14-4-2-3-5-16(14)13-25-17-10-22(11-17)19(24)15-6-8-21(9-7-15)12-18(20)23/h2-5,15,17H,6-13H2,1H3,(H2,20,23)
• InChIKey: SKKICLAFEBFJJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}piperidin-1-yl)acetamide
• 别名: 2-[4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.049284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.076876
• LogD (pH = 7.4): 0.42966968
• Log P: 0.65389144
• 摩尔折射率: 96.2909 cm^3
• 极化性: 37.372036 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6