1-methyl-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 351581
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(N(CCN(C1)Cc1cc(c2ncccc2)ccc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C18H21N3O2/c1-20-9-10-21(13-17(20)18(22)23)12-14-5-4-6-15(11-14)16-7-2-3-8-19-16/h2-8,11,17H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: NDKFBYUITWXIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[3-(pyridin-2-yl)phenyl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(3-pyridin-2-ylbenzyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7141662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48914996
• LogD (pH = 7.4): -0.47066465
• Log P: -0.46352094
• 摩尔折射率: 89.088 cm^3
• 极化性: 36.11995 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: 1.1
• LOG S: -4.48
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4