6-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 694265
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(CN(Cc2nc(C(=O)O)ccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C16H25N3O2/c1-4-14-11-18(8-9-19(14)12(2)3)10-13-6-5-7-15(17-13)16(20)21/h5-7,12,14H,4,8-11H2,1-3H3,(H,20,21)
• InChIKey: NDNYYFSVMWZPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
• 别名: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2193774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3759567
• LogD (pH = 7.4): -0.35677862
• Log P: -0.35255158
• 摩尔折射率: 82.9661 cm^3
• 极化性: 32.496815 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5