2-(4-methoxyphenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 853470
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NCC2CCOCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1CCOCC1
• InChI: InChI=1S/C26H35N3O3/c1-31-25-8-2-20(3-9-25)18-26(30)28-23-4-6-24(7-5-23)29-14-10-22(11-15-29)27-19-21-12-16-32-17-13-21/h2-9,21-22,27H,10-19H2,1H3,(H,28,30)
• InChIKey: LTIWKCHFUTXSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-(4-{4-[(oxan-4-ylmethyl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-(4-{4-[(tetrahydro-2H-pyran-4-ylmethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.493011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18226177
• LogD (pH = 7.4): 0.075995006
• Log P: 3.0612137
• 摩尔折射率: 129.9846 cm^3
• 极化性: 49.47652 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 2.39
• LOG S: -5.11
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7