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

• ChemBase编号: 496797
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CN1CCOCC1)c1cccc(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-4-6-19(15-17)20(22(2)3)21(25)24-9-7-18(8-10-24)16-23-11-13-26-14-12-23/h4-6,15,18,20H,7-14,16H2,1-3H3
• InChIKey: JIUIMNLXCVQEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-[4-(4-morpholinylmethyl)-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): -2.2050524
• LogD (pH = 7.4): 1.1320382
• Log P: 2.0273194
• 摩尔折射率: 106.431 cm^3
• 极化性: 41.37019 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.9
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5