N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 432079
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(CC(CNC(=O)C=C(C)C)CCC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)C=C(C)C
• InChI: InChI=1S/C19H29N3O/c1-4-16-7-8-18(20-11-16)14-22-9-5-6-17(13-22)12-21-19(23)10-15(2)3/h7-8,10-11,17H,4-6,9,12-14H2,1-3H3,(H,21,23)
• InChIKey: HHMIHJQECXWTFG-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)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 15.774882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5965038
• LogD (pH = 7.4): 2.2595506
• Log P: 2.6549032
• 摩尔折射率: 95.7118 cm^3
• 极化性: 36.90748 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: 2.15
• LOG S: -2.04
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6