{3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 585604
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(c2ncc(CN(C)C)cc2)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1ccc(cn1)CN(C)C)C
• InChI: InChI=1S/C21H34N6/c1-24(2)11-5-12-27-15-10-22-21(27)19-8-13-26(14-9-19)20-7-6-18(16-23-20)17-25(3)4/h6-7,10,15-16,19H,5,8-9,11-14,17H2,1-4H3
• InChIKey: RCJJHXJZYMKLKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {3-[2-(1-{5-[(dimethylamino)methyl]pyridin-2-yl}piperidin-4-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: 3-[2-(1-{5-[(dimethylamino)methyl]-2-pyridinyl}-4-piperidinyl)-1H-imidazol-1-yl]-N,N-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2571754
• LogD (pH = 7.4): -1.4946784
• Log P: 1.9760487
• 摩尔折射率: 114.1588 cm^3
• 极化性: 43.089413 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.85
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 8