methyl 5-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 449385
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(C(=O)CCCC(=O)OC)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H28N2O4/c1-29-22(27)13-5-12-21(26)25-14-6-7-17(16-25)15-24-23(28)20-11-4-9-18-8-2-3-10-19(18)20/h2-4,8-11,17H,5-7,12-16H2,1H3,(H,24,28)
• InChIKey: WEYUCCGZTOVWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(naphthalen-1-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-{3-[(1-naphthoylamino)methyl]-1-piperidinyl}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.402771
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.208222
• LogD (pH = 7.4): 2.2082224
• Log P: 2.2082224
• 摩尔折射率: 111.1882 cm^3
• 极化性: 44.006916 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7