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

• ChemBase编号: 753370
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CN(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-18(2)11-12-21-10-7-17-16(21)14-5-8-20(9-6-14)15(22)13-19(3)4/h7,10,14H,5-6,8-9,11-13H2,1-4H3
• InChIKey: RWPQCDLSPAYGQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.66134
• LogD (pH = 7.4): -2.0594852
• Log P: -0.17482024
• 摩尔折射率: 89.7958 cm^3
• 极化性: 34.53267 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.76
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6