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

• ChemBase编号: 457987
• 分子式: C25H40N6
• 平均质量: 424.6253
• 单一同位素质量: 424.33144531
• SMILES: c1(c(nn(c1)CC)C)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCn1cc(c(n1)C)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H40N6/c1-4-31-20-24(21(2)27-31)19-29(17-22-5-11-26-12-6-22)18-23-7-15-30(16-8-23)25-9-13-28(3)14-10-25/h5-6,11-12,20,23,25H,4,7-10,13-19H2,1-3H3
• InChIKey: FTGAAAJDSGAANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3-methyl-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-methylpyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(1-ethyl-3-methyl-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): -5.839106
• LogD (pH = 7.4): -1.9340335
• Log P: 1.8516945
• 摩尔折射率: 141.0201 cm^3
• 极化性: 50.116795 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: 1.42
• LOG S: -1.52
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7