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

• ChemBase编号: 374061
• 分子式: C26H38N4
• 平均质量: 406.60672
• 单一同位素质量: 406.30964724
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(C)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C26H38N4/c1-22-5-3-4-6-25(22)21-29(19-23-7-13-27-14-8-23)20-24-9-17-30(18-10-24)26-11-15-28(2)16-12-26/h3-8,13-14,24,26H,9-12,15-21H2,1-2H3
• InChIKey: XSPYSOUQHSMSOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methylphenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methylphenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2-methylbenzyl)[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8189926
• LogD (pH = 7.4): -1.0797104
• Log P: 3.4490776
• 摩尔折射率: 127.8178 cm^3
• 极化性: 49.765038 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -1.97
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7