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

• ChemBase编号: 677019
• 分子式: C26H42N6
• 平均质量: 438.65188
• 单一同位素质量: 438.34709537
• SMILES: c1(c(nn(c1)CCC)C)CN(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCCn1cc(c(n1)C)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C26H42N6/c1-4-13-32-21-25(22(2)28-32)20-30(18-23-5-11-27-12-6-23)19-24-7-16-31(17-8-24)26-9-14-29(3)15-10-26/h5-6,11-12,21,24,26H,4,7-10,13-20H2,1-3H3
• InChIKey: NKMKFXTVFGCTSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.4113055
• Log P: 2.3742168
• 摩尔折射率: 145.5441 cm^3
• 极化性: 51.96191 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.3163714

Provided by Chembridge

• Log P: 1.94
• LOG S: -1.97
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0