N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(4-phenylphenyl)acetamide

• ChemBase编号: 750640
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2ccc(c3ccccc3)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H33N3O/c1-27-16-13-24(14-17-27)28-15-5-8-23(19-28)26-25(29)18-20-9-11-22(12-10-20)21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3,(H,26,29)
• InChIKey: HUDMMEZSKLJXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(4-phenylphenyl)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(4-phenylphenyl)acetamide
• 别名: 2-(4-biphenylyl)-N-(1'-methyl-1,4'-bipiperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.963967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6380118
• LogD (pH = 7.4): 1.0138868
• Log P: 3.1859682
• 摩尔折射率: 119.9021 cm^3
• 极化性: 48.110664 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.92
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5