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

• ChemBase编号: 514834
• 分子式: C23H36N6
• 平均质量: 396.57214
• 单一同位素质量: 396.30014518
• SMILES: c1(cn(nc1)C)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cnn(c1)C)Cc1ccncc1
• InChI: InChI=1S/C23H36N6/c1-26-11-7-23(8-12-26)29-13-5-21(6-14-29)18-28(17-20-3-9-24-10-4-20)19-22-15-25-27(2)16-22/h3-4,9-10,15-16,21,23H,5-8,11-14,17-19H2,1-2H3
• InChIKey: ZQPAZOCTYRZLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(1'-methyl-1,4'-bipiperidin-4-yl)-N-[(1-methyl-1H-pyrazol-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): -6.274337
• LogD (pH = 7.4): -2.371947
• Log P: 1.3635163
• 摩尔折射率: 131.68 cm^3
• 极化性: 46.50907 Å^3
• 极化表面积: 40.43 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.74
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7