3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 548617
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCCn2cncc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)CCCn1cncc1
• InChI: InChI=1S/C19H23N3O3/c23-18(7-3-9-21-11-8-20-14-21)22-10-2-6-17(13-22)15-4-1-5-16(12-15)19(24)25/h1,4-5,8,11-12,14,17H,2-3,6-7,9-10,13H2,(H,24,25)
• InChIKey: UMHWFXNIXXPVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[4-(imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[4-(1H-imidazol-1-yl)butanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0401917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90264684
• LogD (pH = 7.4): 0.21233669
• Log P: 0.9357678
• 摩尔折射率: 95.0289 cm^3
• 极化性: 36.124474 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.06
• LOG S: -3.45
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6