N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 544722
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)NCC2CN(Cc3cc(O)ccc3)CCC2)ncc(nc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-9-21-18(11-20-14)19(25)22-10-16-5-3-7-23(13-16)12-15-4-2-6-17(24)8-15/h2,4,6,8-9,11,16,24H,3,5,7,10,12-13H2,1H3,(H,22,25)
• InChIKey: WPKHPXMCKUYSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-{[1-(3-hydroxybenzyl)piperidin-3-yl]methyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.456656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5992883
• LogD (pH = 7.4): 0.16878991
• Log P: 0.86194694
• 摩尔折射率: 96.7026 cm^3
• 极化性: 37.026756 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5