N-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 679835
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C(=O)(N1CCC(CNC(=O)C)CC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2/c1-14(22)20-13-15-8-10-21(11-9-15)19(23)18-7-6-16-4-2-3-5-17(16)12-18/h2-5,15,18H,6-13H2,1H3,(H,20,22)
• InChIKey: HYGWTQJRRHDMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: N-{[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.896634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7792785
• LogD (pH = 7.4): 1.7792792
• Log P: 1.7792792
• 摩尔折射率: 91.0393 cm^3
• 极化性: 35.223213 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3