2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]-N-methylacetamide

• ChemBase编号: 470736
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(C(=O)NCC(=O)NC)(CCN(CC1)Cc1ccccc1)c1ccccc1
• Canonical SMILES: CNC(=O)CNC(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-23-20(26)16-24-21(27)22(19-10-6-3-7-11-19)12-14-25(15-13-22)17-18-8-4-2-5-9-18/h2-11H,12-17H2,1H3,(H,23,26)(H,24,27)
• InChIKey: OJLLNTZFHBSVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]-N-methylacetamide
• IUPAC传统名: 2-[(1-benzyl-4-phenylpiperidin-4-yl)formamido]-N-methylacetamide
• 别名: 1-benzyl-N-[2-(methylamino)-2-oxoethyl]-4-phenyl-4-piperidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.058841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2598215
• LogD (pH = 7.4): 0.2831873
• Log P: 1.9890217
• 摩尔折射率: 107.101 cm^3
• 极化性: 41.553757 Å^3
• 极化表面积: 61.44 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: 1.88
• LOG S: -3.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6