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

• ChemBase编号: 684281
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37N3O3/c1-27(2)19-23(14-17-33-27)28-22-12-15-30(16-13-22)24-8-6-21(7-9-24)29-26(31)18-20-4-10-25(32-3)11-5-20/h4-11,22-23,28H,12-19H2,1-3H3,(H,29,31)
• InChIKey: RNHUTFILUXJSSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.493009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.057099994
• LogD (pH = 7.4): 0.42782775
• Log P: 3.2977645
• 摩尔折射率: 134.2236 cm^3
• 极化性: 51.319603 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.79
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6