1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 526373
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: N(Cc1cc(C(=O)C)ccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C24H33N3O2/c1-20(28)24-5-3-4-23(16-24)19-27(17-21-6-10-25-11-7-21)18-22-8-12-26(13-9-22)14-15-29-2/h3-7,10-11,16,22H,8-9,12-15,17-19H2,1-2H3
• InChIKey: SPIIOLMDGPKAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenyl}ethanone
• 别名: 1-(3-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060509
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4542766
• LogD (pH = 7.4): -0.13288936
• Log P: 2.419522
• 摩尔折射率: 118.7718 cm^3
• 极化性: 46.042538 Å^3
• 极化表面积: 45.67 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: 2.41
• LOG S: -1.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9