methyl 5-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase编号: 410849
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: N1(C(=O)CCCC(=O)OC)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25NO4/c1-27-21(25)10-4-9-20(24)23-13-5-8-19(15-23)22(26)18-12-11-16-6-2-3-7-17(16)14-18/h2-3,6-7,11-12,14,19H,4-5,8-10,13,15H2,1H3
• InChIKey: BARAWLITDZMJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC传统名: methyl 5-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-5-oxopentanoate
• 别名: methyl 5-[3-(2-naphthoyl)-1-piperidinyl]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 16.318546
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.805123
• LogD (pH = 7.4): 2.805123
• Log P: 2.805123
• 摩尔折射率: 103.0179 cm^3
• 极化性: 41.227097 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.12
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6