3-[(1-cyclobutylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

• ChemBase编号: 648885
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C2CCC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-22(2)14-15-23(3)21(25)17-6-4-9-20(16-17)26-19-10-12-24(13-11-19)18-7-5-8-18/h4,6,9,16,18-19H,5,7-8,10-15H2,1-3H3
• InChIKey: GIXUSRWALRCGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclobutylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-[(1-cyclobutylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
• 别名: 3-[(1-cyclobutyl-4-piperidinyl)oxy]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.00449
• LogD (pH = 7.4): -0.6734916
• Log P: 2.069151
• 摩尔折射率: 106.6754 cm^3
• 极化性: 41.21513 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.21
• LOG S: -1.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6