4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide

• ChemBase编号: 823853
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C(=O)(N1CCC(CC2OCCCC2)(CC1)CO)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1ccccc1c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C25H32N2O3/c28-19-25(18-21-10-6-7-17-30-21)13-15-27(16-14-25)24(29)26-23-12-5-4-11-22(23)20-8-2-1-3-9-20/h1-5,8-9,11-12,21,28H,6-7,10,13-19H2,(H,26,29)
• InChIKey: AEYLLEJTJFZVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-4-(oxan-2-ylmethyl)-N-(2-phenylphenyl)piperidine-1-carboxamide
• 别名: N-2-biphenylyl-4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.78153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.689799
• LogD (pH = 7.4): 3.6897974
• Log P: 3.689799
• 摩尔折射率: 120.5608 cm^3
• 极化性: 47.417713 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.04
• LOG S: -5.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5