4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide

• ChemBase编号: 387081
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H27N3O2/c1-4-21-9-5-6-15(12-21)11-19-18(23)17-8-7-16(10-13(17)2)20-14(3)22/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: LHSBIOKGYGPWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide
• IUPAC传统名: 4-acetamido-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide
• 别名: 4-(acetylamino)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.75961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6024929
• LogD (pH = 7.4): -0.109986976
• Log P: 1.6844655
• 摩尔折射率: 94.8562 cm^3
• 极化性: 35.332947 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5