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

• ChemBase编号: 818034
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C1(C(=O)O)NCCN(C1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)17-12-21(9-8-20-17)11-14-4-3-6-16(10-14)24-13-15-5-1-2-7-19-15/h1-7,10,17,20H,8-9,11-13H2,(H,22,23)
• InChIKey: ZMGVGGKGRCPNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8340592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0056288
• LogD (pH = 7.4): -0.999537
• Log P: -0.99674696
• 摩尔折射率: 89.5827 cm^3
• 极化性: 35.418804 Å^3
• 极化表面积: 74.69 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -3.38
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6