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

• ChemBase编号: 621459
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(O)ccc3)CCC2)cc(cnc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CNC(=O)c1cncc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-8-18(12-21-10-15)20(25)22-11-17-5-3-7-23(14-17)13-16-4-2-6-19(24)9-16/h2,4,6,8-10,12,17,24H,3,5,7,11,13-14H2,1H3,(H,22,25)
• InChIKey: KZBRXWSPQBMIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.460555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43413538
• LogD (pH = 7.4): 1.345887
• Log P: 2.0687473
• 摩尔折射率: 99.6812 cm^3
• 极化性: 37.911755 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5