N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 329372
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-15-7-8-17(21-11-15)14-23-10-4-5-16(13-23)12-22-19(24)18-6-3-9-20-18/h3,6-9,11,16,20H,2,4-5,10,12-14H2,1H3,(H,22,24)
• InChIKey: MHHSQDCWHPNMGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.797918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.06285754
• LogD (pH = 7.4): 1.7264342
• Log P: 2.1226737
• 摩尔折射率: 96.4154 cm^3
• 极化性: 36.86109 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.05
• LOG S: -2.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6