[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 559899
• 分子式: C26H42N6
• 平均质量: 438.65188
• 单一同位素质量: 438.34709537
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C26H42N6/c1-5-32-22(3)26(21(2)28-32)20-30(18-23-6-12-27-13-7-23)19-24-8-16-31(17-9-24)25-10-14-29(4)15-11-25/h6-7,12-13,24-25H,5,8-11,14-20H2,1-4H3
• InChIKey: HNQGJLCQXYRFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.7279162
• LogD (pH = 7.4): -1.8228971
• Log P: 2.0512557
• 摩尔折射率: 146.1698 cm^3
• 极化性: 51.881252 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: 6
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.92
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7