N-ethyl-N-(pyridin-4-ylmethyl)-4-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 456605
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C(=O)(N(Cc1ccncc1)CC)c1ccc(cc1)C1CNCC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)C1CNCC1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O/c1-2-22(14-15-7-10-20-11-8-15)19(23)17-5-3-16(4-6-17)18-9-12-21-13-18/h3-8,10-11,18,21H,2,9,12-14H2,1H3
• InChIKey: RYOMNSCRCVXOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• 别名: N-ethyl-N-(4-pyridinylmethyl)-4-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4753716
• LogD (pH = 7.4): -1.1822753
• Log P: 1.8732969
• 摩尔折射率: 92.8771 cm^3
• 极化性: 35.46857 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -0.75
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5