1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 834009
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc(C(=O)C)ccc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C27H38N4O/c1-22(32)26-5-3-4-25(18-26)21-30(19-23-6-12-28-13-7-23)20-24-8-16-31(17-9-24)27-10-14-29(2)15-11-27/h3-7,12-13,18,24,27H,8-11,14-17,19-21H2,1-2H3
• InChIKey: MKKCACZXKOLTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethanone
• 别名: 1-(3-{[[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.06051
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.9201317
• LogD (pH = 7.4): -1.0493809
• Log P: 2.4933038
• 摩尔折射率: 133.1794 cm^3
• 极化性: 51.6979 Å^3
• 极化表面积: 39.68 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -1.4
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8