1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 519311
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(C2CN(C(=O)CN3CCOCC3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-21(2)7-4-9-23-10-6-20-19(23)17-5-3-8-24(15-17)18(25)16-22-11-13-26-14-12-22/h6,10,17H,3-5,7-9,11-16H2,1-2H3
• InChIKey: OYJZUZHTTPHYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethanone
• 别名: N,N-dimethyl-3-{2-[1-(4-morpholinylacetyl)-3-piperidinyl]-1H-imidazol-1-yl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.653773
• LogD (pH = 7.4): -2.4552805
• Log P: -0.17745349
• 摩尔折射率: 103.5817 cm^3
• 极化性: 40.026176 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.35
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7