2-(dimethylamino)-1-[4-(3-methoxypropyl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 399873
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N1CCC(CC1)CCCOC)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C20H32N2O2/c1-16-8-5-6-10-18(16)19(21(2)3)20(23)22-13-11-17(12-14-22)9-7-15-24-4/h5-6,8,10,17,19H,7,9,11-15H2,1-4H3
• InChIKey: NQOGLZWQUHLGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[4-(3-methoxypropyl)piperidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[4-(3-methoxypropyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: 2-[4-(3-methoxypropyl)-1-piperidinyl]-N,N-dimethyl-1-(2-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.047951
• LogD (pH = 7.4): 2.6644475
• Log P: 2.9913836
• 摩尔折射率: 99.6599 cm^3
• 极化性: 38.734028 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7