2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 353301
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H21N3O2/c1-20-10-11-21(17(13-20)14-6-3-2-4-7-14)12-16-15(18(22)23)8-5-9-19-16/h2-9,17H,10-13H2,1H3,(H,22,23)/t17-/m1/s1
• InChIKey: LFDMIBKVSCEMGI-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6289318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6557212
• LogD (pH = 7.4): -0.7482124
• Log P: -0.65546715
• 摩尔折射率: 89.5107 cm^3
• 极化性: 34.717396 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.67
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4