4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 549868
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NC(C)(C)C)CCC2)cc1)O
• Canonical SMILES: O=C(NC(C)(C)C)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-19(2,3)20-17(22)10-12-21-11-4-5-16(13-21)14-6-8-15(9-7-14)18(23)24/h6-9,16H,4-5,10-13H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: REBIDEHVXVLHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(tert-butylcarbamoyl)ethyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(tert-butylamino)-3-oxopropyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9165127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35574856
• LogD (pH = 7.4): -0.35114342
• Log P: -0.34855494
• 摩尔折射率: 95.2614 cm^3
• 极化性: 36.67764 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6