N-benzyl-4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase编号: 352394
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: C(=O)(N1CCC(Cc2ccc(Cl)cc2)(CC1)CO)NCc1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)NCc1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN2O2/c22-19-8-6-17(7-9-19)14-21(16-25)10-12-24(13-11-21)20(26)23-15-18-4-2-1-3-5-18/h1-9,25H,10-16H2,(H,23,26)
• InChIKey: ASPZMDLRQRBALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-4-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxamide
• 别名: N-benzyl-4-(4-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.720827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.370746
• LogD (pH = 7.4): 3.370746
• Log P: 3.370746
• 摩尔折射率: 104.8865 cm^3
• 极化性: 40.51001 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5