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

• ChemBase编号: 407569
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(C(=O)N2CCOCC2)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCOCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-4-6-17(7-5-16)19(22(2)3)21(26)23-10-8-18(9-11-23)20(25)24-12-14-27-15-13-24/h4-7,18-19H,8-15H2,1-3H3
• InChIKey: OSXDTXXSQCOJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.65766627
• LogD (pH = 7.4): 0.94394284
• Log P: 1.2534328
• 摩尔折射率: 106.1594 cm^3
• 极化性: 41.050457 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.78
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4