4-(diethylamino)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 408870
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N(C(c1cccnc1)C)C)CC
• InChI: InChI=1S/C19H25N3O/c1-5-22(6-2)18-11-9-16(10-12-18)19(23)21(4)15(3)17-8-7-13-20-14-17/h7-15H,5-6H2,1-4H3
• InChIKey: WMJZXFYKMSJWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(diethylamino)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(diethylamino)-N-methyl-N-[1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(diethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9200966
• LogD (pH = 7.4): 3.0149617
• Log P: 3.0162737
• 摩尔折射率: 95.7301 cm^3
• 极化性: 35.888367 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6