N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

• ChemBase编号: 574857
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C(=O)(NCC1CN(Cc2ncc(cc2)CC)CC1)c1cc(ccc1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C21H27N3O/c1-3-17-7-8-20(22-12-17)15-24-10-9-18(14-24)13-23-21(25)19-6-4-5-16(2)11-19/h4-8,11-12,18H,3,9-10,13-15H2,1-2H3,(H,23,25)
• InChIKey: FYMZNPKURWOVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• IUPAC传统名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• 别名: N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.080584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0723702
• LogD (pH = 7.4): 2.7570546
• Log P: 3.191641
• 摩尔折射率: 102.2193 cm^3
• 极化性: 39.08309 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: 2.68
• LOG S: -2.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6