N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 543721
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(CCC(=O)NCc2c(ccc(c2)C)C)CCCC1)C
• Canonical SMILES: O=C(NCc1cc(C)ccc1C)CCC1CCCCN1C
• InChI: InChI=1S/C18H28N2O/c1-14-7-8-15(2)16(12-14)13-19-18(21)10-9-17-6-4-5-11-20(17)3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,19,21)
• InChIKey: DSRWLPQWDUDEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2,5-dimethylbenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.155361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.1156928
• LogD (pH = 7.4): 1.1614685
• Log P: 3.2720094
• 摩尔折射率: 88.7532 cm^3
• 极化性: 34.294033 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5