N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 687461
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(c1nccnc1)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19(18-14-20-10-11-21-18)22-17-9-5-13-23(15-17)12-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15H2,(H,22,24)
• InChIKey: AMWNWHRYVHTPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[1-(3-phenylpropyl)piperidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[1-(3-phenylpropyl)-3-piperidinyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6177225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7764083
• LogD (pH = 7.4): 0.9954305
• Log P: 1.9399797
• 摩尔折射率: 94.5462 cm^3
• 极化性: 36.42513 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.47
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6