3-[(3-chlorophenyl)methyl]-1-(pyrazin-2-yl)piperidine-3-carboxylic acid

• ChemBase编号: 524555
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: C1(C(=O)O)(CN(c2nccnc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1cnccn1)C(=O)O
• InChI: InChI=1S/C17H18ClN3O2/c18-14-4-1-3-13(9-14)10-17(16(22)23)5-2-8-21(12-17)15-11-19-6-7-20-15/h1,3-4,6-7,9,11H,2,5,8,10,12H2,(H,22,23)
• InChIKey: OPQJDEZJVHKEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-1-(pyrazin-2-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-1-(pyrazin-2-yl)piperidine-3-carboxylic acid
• 别名: 3-(3-chlorobenzyl)-1-pyrazin-2-ylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9137344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6109823
• LogD (pH = 7.4): -9.256768E-4
• Log P: 3.2078521
• 摩尔折射率: 88.716 cm^3
• 极化性: 33.83304 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.8
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4