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

• ChemBase编号: 712498
• 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)CC2NCCOC2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)CC1COCCN1)C
• InChI: InChI=1S/C19H33N5O2/c1-22(2)8-3-9-24-12-6-21-19(24)16-4-10-23(11-5-16)18(25)14-17-15-26-13-7-20-17/h6,12,16-17,20H,3-5,7-11,13-15H2,1-2H3
• InChIKey: SAENHHDFVIINOG-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-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(morpholin-3-yl)ethanone
• 别名: N,N-dimethyl-3-{2-[1-(3-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: 1
• LogD (pH = 5.5): -6.8052382
• LogD (pH = 7.4): -3.2633336
• Log P: -0.41962907
• 摩尔折射率: 102.8106 cm^3
• 极化性: 40.026264 Å^3
• 极化表面积: 62.63 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: 1
• Log P: -0.86
• LOG S: -2.43
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7