{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 627596
• 分子式: C28H40N4O
• 平均质量: 448.6434
• 单一同位素质量: 448.32021192
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2c(OCC=C)cccc2)Cc2ccncc2)CC1
• Canonical SMILES: C=CCOc1ccccc1CN(Cc1ccncc1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C28H40N4O/c1-3-20-33-28-7-5-4-6-26(28)23-31(21-24-8-14-29-15-9-24)22-25-10-18-32(19-11-25)27-12-16-30(2)17-13-27/h3-9,14-15,25,27H,1,10-13,16-23H2,2H3
• InChIKey: YAPWFXHALJGUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}({[2-(prop-2-en-1-yloxy)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(allyloxy)phenyl]-N-[(1'-methyl-1,4'-bipiperidin-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): -4.1877475
• LogD (pH = 7.4): -0.28267103
• Log P: 3.509235
• 摩尔折射率: 138.4025 cm^3
• 极化性: 53.939728 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -1.74
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 10