N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-N-(2-phenylethyl)pentanamide

• ChemBase编号: 395820
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCC(=O)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O2/c1-17(23)10-11-20(24)22(14-12-18-7-4-3-5-8-18)16-19-9-6-13-21(2)15-19/h3-5,7-8,19H,6,9-16H2,1-2H3
• InChIKey: FTHZHHPGXKKEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-N-(2-phenylethyl)pentanamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-4-oxo-N-(2-phenylethyl)pentanamide
• 别名: N-[(1-methyl-3-piperidinyl)methyl]-4-oxo-N-(2-phenylethyl)pentanamide

理论计算性质

JChem

• Acid pKa: 18.642536
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46093214
• LogD (pH = 7.4): 1.311796
• Log P: 2.11365
• 摩尔折射率: 98.2416 cm^3
• 极化性: 38.19367 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 8