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

• ChemBase编号: 826285
• 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(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CN1CCOCC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17-4-6-19(7-5-17)20(22(2)3)21(25)24-10-8-18(9-11-24)16-23-12-14-26-15-13-23/h4-7,18,20H,8-16H2,1-3H3
• InChIKey: BTRUFSZPBWFMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(4-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): -2.2237046
• LogD (pH = 7.4): 1.1222774
• Log P: 2.0273194
• 摩尔折射率: 106.431 cm^3
• 极化性: 41.370144 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