2-(dimethylamino)-1-[4-(2-methoxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one

• ChemBase编号: 428156
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(N1CCC(CC1)CCOC)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: COCCC1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H30N2O2/c1-15-5-7-17(8-6-15)18(20(2)3)19(22)21-12-9-16(10-13-21)11-14-23-4/h5-8,16,18H,9-14H2,1-4H3
• InChIKey: KYONYBHGHJDXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(2-methoxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(2-methoxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
• 别名: 2-[4-(2-methoxyethyl)-1-piperidinyl]-N,N-dimethyl-1-(4-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.635716
• LogD (pH = 7.4): 2.237325
• Log P: 2.546815
• 摩尔折射率: 95.0589 cm^3
• 极化性: 36.889713 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6