4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide

• ChemBase编号: 415267
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1cnccc1)c1ccc(CN(C2CC(OCC2)(C)C)CC)cc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1ccc(cc1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-4-25(20-11-13-27-22(2,3)14-20)16-17-7-9-18(10-8-17)21(26)24-19-6-5-12-23-15-19/h5-10,12,15,20H,4,11,13-14,16H2,1-3H3,(H,24,26)
• InChIKey: SQFXJVIOTBWRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-N-(pyridin-3-yl)benzamide
• 别名: 4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.654029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6308324
• LogD (pH = 7.4): 0.60581714
• Log P: 2.8040006
• 摩尔折射率: 110.2584 cm^3
• 极化性: 41.94456 Å^3
• 极化表面积: 54.46 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: 3.01
• LOG S: -4.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6