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

• ChemBase编号: 633527
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C(=O)(N(C1CN(CCc2ccccc2)CCC1)C)c1nccnc1
• Canonical SMILES: CN(C(=O)c1cnccn1)C1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-22(19(24)18-14-20-10-11-21-18)17-8-5-12-23(15-17)13-9-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,17H,5,8-9,12-13,15H2,1H3
• InChIKey: IKCILZNBBHEZGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 94.8419 cm^3
• 极化性: 36.42422 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.98576516
• LogD (pH = 7.4): 0.7867067
• Log P: 1.7190871