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

• ChemBase编号: 702705
• 分子式: C27H40N4
• 平均质量: 420.6333
• 单一同位素质量: 420.3252973
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccc(cc2)CC)Cc2ccncc2)CC1
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C27H40N4/c1-3-23-4-6-24(7-5-23)20-30(21-25-8-14-28-15-9-25)22-26-10-18-31(19-11-26)27-12-16-29(2)17-13-27/h4-9,14-15,26-27H,3,10-13,16-22H2,1-2H3
• InChIKey: NIPWLPPSJSNAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-ethylphenyl)methyl]({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-ethylbenzyl)[(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): -4.343429
• LogD (pH = 7.4): -0.579258
• Log P: 3.8936462
• 摩尔折射率: 132.4188 cm^3
• 极化性: 51.610554 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -2.47
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7