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

• ChemBase编号: 326746
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(C2CN(C(=O)CCc3cnccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H29N5O/c1-23(2)13-14-24-12-10-22-20(24)18-6-4-11-25(16-18)19(26)8-7-17-5-3-9-21-15-17/h3,5,9-10,12,15,18H,4,6-8,11,13-14,16H2,1-2H3
• InChIKey: BOIJZPPHUSXABZ-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: N,N-dimethyl-2-{2-[1-(3-pyridin-3-ylpropanoyl)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): -2.4258704
• LogD (pH = 7.4): -0.37980676
• Log P: 1.1508248
• 摩尔折射率: 103.3788 cm^3
• 极化性: 39.858852 Å^3
• 极化表面积: 54.26 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: 0.8
• LOG S: -1.18
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7