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

• ChemBase编号: 388344
• 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(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)C(=O)N1CCOCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-16-5-4-6-18(15-16)19(22(2)3)21(26)23-9-7-17(8-10-23)20(25)24-11-13-27-14-12-24/h4-6,15,17,19H,7-14H2,1-3H3
• InChIKey: RSEGUYLRCUMEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-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): -0.63901407
• LogD (pH = 7.4): 0.95370364
• Log P: 1.2534328
• 摩尔折射率: 106.1594 cm^3
• 极化性: 41.050503 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