N-[2-(3-methylphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 730098
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: N1(C(CCC(=O)NCCc2cc(ccc2)C)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1cccc(c1)C
• InChI: InChI=1S/C18H28N2O/c1-15-6-5-7-16(14-15)11-12-19-18(21)10-9-17-8-3-4-13-20(17)2/h5-7,14,17H,3-4,8-13H2,1-2H3,(H,19,21)
• InChIKey: BDGWBZYZVALCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(3-methylphenyl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(3-methylphenyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.31082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.34045303
• LogD (pH = 7.4): 0.9367082
• Log P: 3.047249
• 摩尔折射率: 88.467 cm^3
• 极化性: 34.375584 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6