N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 830852
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(C2CN(c3ncc(CNC(=O)C)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(cn1)CNC(=O)C)C
• InChI: InChI=1S/C20H30N6O/c1-16(27)22-13-17-6-7-19(23-14-17)26-9-4-5-18(15-26)20-21-8-10-25(20)12-11-24(2)3/h6-8,10,14,18H,4-5,9,11-13,15H2,1-3H3,(H,22,27)
• InChIKey: YWVAFWUYQUDSNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[6-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: N-{[6-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.273761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.322626
• LogD (pH = 7.4): -0.5349083
• Log P: 1.0752147
• 摩尔折射率: 108.5139 cm^3
• 极化性: 40.919563 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7