4-[(2-chlorophenyl)methyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 599817
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C1(C(=O)O)(Cc2c(Cl)cccc2)CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-13-16(21-9-8-20-13)22-10-6-18(7-11-22,17(23)24)12-14-4-2-3-5-15(14)19/h2-5,8-9H,6-7,10-12H2,1H3,(H,23,24)
• InChIKey: HXNVSXUUJOCOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-chlorobenzyl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.036524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7033935
• LogD (pH = 7.4): 0.04229487
• Log P: 3.1833148
• 摩尔折射率: 93.4615 cm^3
• 极化性: 35.5964 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: 3.46
• LOG S: -4.28
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4