3-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 414519
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(c2nccnc2)CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-3-1-2-14(11-15)10-13-4-8-20(9-5-13)16-12-18-6-7-19-16/h1-3,6-7,11-13H,4-5,8-10H2,(H,21,22)
• InChIKey: NFCJEXFJKJSVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(pyrazin-2-yl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-{[1-(2-pyrazinyl)-4-piperidinyl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.072677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1708224
• LogD (pH = 7.4): -0.5040736
• Log P: 2.613743
• 摩尔折射率: 85.1291 cm^3
• 极化性: 31.838976 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: 3.12
• LOG S: -4.03
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4