N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide

• ChemBase编号: 684939
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)NCC2CCN(Cc3ncc(cc3)CC)CC2)c(cco1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)CNC(=O)c1occc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-16-4-5-18(21-12-16)14-23-9-6-17(7-10-23)13-22-20(24)19-15(2)8-11-25-19/h4-5,8,11-12,17H,3,6-7,9-10,13-14H2,1-2H3,(H,22,24)
• InChIKey: KRARZMAQTVXBGL-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)-3-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methylfuran-2-carboxamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}methyl)-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.557059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57477456
• LogD (pH = 7.4): 2.245801
• Log P: 2.6548998
• 摩尔折射率: 99.31 cm^3
• 极化性: 37.78205 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.42
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6