1-[4-(azepan-1-yl)-4-oxobutanoyl]-3-ethylpiperidine-3-carboxylic acid

• ChemBase编号: 422140
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(C(=O)O)(CN(C(=O)CCC(=O)N2CCCCCC2)CCC1)CC
• Canonical SMILES: CCC1(CCCN(C1)C(=O)CCC(=O)N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c1-2-18(17(23)24)10-7-13-20(14-18)16(22)9-8-15(21)19-11-5-3-4-6-12-19/h2-14H2,1H3,(H,23,24)
• InChIKey: GMDKBJXHMBELOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(azepan-1-yl)-4-oxobutanoyl]-3-ethylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(azepan-1-yl)-4-oxobutanoyl]-3-ethylpiperidine-3-carboxylic acid
• 别名: 1-(4-azepan-1-yl-4-oxobutanoyl)-3-ethylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1269617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.018829213
• LogD (pH = 7.4): -1.6749287
• Log P: 1.4068719
• 摩尔折射率: 90.8411 cm^3
• 极化性: 35.397476 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.56
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5