N-(2-{1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 654564
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(Cc2c(cc(cc2)C)OC)CC(CCNC(=O)C)CCC1
• Canonical SMILES: COc1cc(C)ccc1CN1CCCC(C1)CCNC(=O)C
• InChI: InChI=1S/C18H28N2O2/c1-14-6-7-17(18(11-14)22-3)13-20-10-4-5-16(12-20)8-9-19-15(2)21/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: GMKKFTWJRHTOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: N-{2-[1-(2-methoxy-4-methylbenzyl)piperidin-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.80311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8630366
• LogD (pH = 7.4): 0.82222027
• Log P: 2.2055864
• 摩尔折射率: 90.3497 cm^3
• 极化性: 35.031097 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6