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

• ChemBase编号: 315166
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)CN2CCOCC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CN1CCOCC1)C
• InChI: InChI=1S/C19H33N5O2/c1-21(2)7-3-8-24-11-6-20-19(24)17-4-9-23(10-5-17)18(25)16-22-12-14-26-15-13-22/h6,11,17H,3-5,7-10,12-16H2,1-2H3
• InChIKey: WZKCGHROUCRYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{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)-4-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): -4.875699
• LogD (pH = 7.4): -2.614625
• Log P: -0.33336094
• 摩尔折射率: 103.7357 cm^3
• 极化性: 40.026264 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: 0.17
• LOG S: -3.31
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7