1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 488562
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(C2CN(C(=O)CCn3ncc(c3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCn1ncc(c1)C)C
• InChI: InChI=1S/C19H30N6O/c1-16-13-21-25(14-16)9-6-18(26)24-8-4-5-17(15-24)19-20-7-10-23(19)12-11-22(2)3/h7,10,13-14,17H,4-6,8-9,11-12,15H2,1-3H3
• InChIKey: QROLOSOFRFLDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(4-methylpyrazol-1-yl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5424488
• LogD (pH = 7.4): -0.58685315
• Log P: 0.94245774
• 摩尔折射率: 114.3557 cm^3
• 极化性: 39.334404 Å^3
• 极化表面积: 59.19 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: 0.79
• LOG S: -2.49
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 7