1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 547099
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)CCCN1CCOCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCN1CCOCC1)C
• InChI: InChI=1S/C22H35N3O2/c1-23(2)18-19-8-10-20(11-9-19)21-6-3-4-13-25(21)22(26)7-5-12-24-14-16-27-17-15-24/h8-11,21H,3-7,12-18H2,1-2H3
• InChIKey: WSPXPNBKICUTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(morpholin-4-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[4-(4-morpholinyl)butanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6634574
• LogD (pH = 7.4): 0.454088
• Log P: 2.1917388
• 摩尔折射率: 111.1847 cm^3
• 极化性: 43.288437 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7