N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclobutanamine

• ChemBase编号: 349405
• 分子式: C22H36N4
• 平均质量: 356.54804
• 单一同位素质量: 356.29399717
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2ccncc2)C2CCC2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C1CCC1)Cc1ccncc1
• InChI: InChI=1S/C22H36N4/c1-24-13-9-22(10-14-24)25-15-7-20(8-16-25)18-26(21-3-2-4-21)17-19-5-11-23-12-6-19/h5-6,11-12,20-22H,2-4,7-10,13-18H2,1H3
• InChIKey: FVCSATQZLJINOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -6.333159
• LogD (pH = 7.4): -2.8831666
• Log P: 2.1213164
• 摩尔折射率: 109.9762 cm^3
• 极化性: 43.167717 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -0.68
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6