4-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 539201
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(CNC(=O)c2ccc(CN(C)C)cc2)c2cnccc2)CCCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C22H30N4O/c1-25(2)17-18-8-10-19(11-9-18)22(27)24-16-21(20-7-6-12-23-15-20)26-13-4-3-5-14-26/h6-12,15,21H,3-5,13-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: BJALNAOTHIGATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-[(dimethylamino)methyl]-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.9101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6813636
• LogD (pH = 7.4): 0.73623073
• Log P: 2.4245374
• 摩尔折射率: 110.8628 cm^3
• 极化性: 42.603176 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7