2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 413985
• 分子式: C26H34ClN3O2
• 平均质量: 456.02006
• 单一同位素质量: 455.23395502
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H34ClN3O2/c1-26(2)18-23(12-15-32-26)28-22-10-13-30(14-11-22)24-8-6-21(7-9-24)29-25(31)17-19-4-3-5-20(27)16-19/h3-9,16,22-23,28H,10-15,17-18H2,1-2H3,(H,29,31)
• InChIKey: YUEUYBQNNYOQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: 2-(3-chlorophenyl)-N-(4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.49296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.81881595
• LogD (pH = 7.4): 1.1895437
• Log P: 4.0594807
• 摩尔折射率: 132.5652 cm^3
• 极化性: 50.659832 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -6.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6