N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 778853
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NCC1CCN(Cc2ncc(cc2)CC)CC1)C(C)(C)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C19H31N3O/c1-5-15-6-7-17(20-12-15)14-22-10-8-16(9-11-22)13-21-18(23)19(2,3)4/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: JHSPZBJDZXZTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 15.763066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9464681
• LogD (pH = 7.4): 2.6174948
• Log P: 3.0265937
• 摩尔折射率: 94.9098 cm^3
• 极化性: 37.14561 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.98
• LOG S: -1.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6