2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 734575
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: C1(=O)C(N(Cc2c(C(=O)O)cccn2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C16H23N3O3/c1-3-4-7-14-15(20)18(2)9-10-19(14)11-13-12(16(21)22)6-5-8-17-13/h5-6,8,14H,3-4,7,9-11H2,1-2H3,(H,21,22)
• InChIKey: FNRHUFJDDVEKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]pyridine-3-carboxylic acid
• 别名: 2-[(2-butyl-4-methyl-3-oxopiperazin-1-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.128022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9081326
• LogD (pH = 7.4): -1.9050126
• Log P: -0.833555
• 摩尔折射率: 83.1289 cm^3
• 极化性: 32.194717 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.97
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6