2-[(4-chlorophenyl)methyl]-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

• ChemBase编号: 697661
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(c1c(Cc2ccc(Cl)cc2)cccc1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1ccccc1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c23-20-9-7-17(8-10-20)14-19-5-1-2-6-21(19)22(27)24-11-13-25-12-3-4-18(15-25)16-26/h1-2,5-10,18,26H,3-4,11-16H2,(H,24,27)
• InChIKey: BOGGNRNGGXQTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide
• 别名: 2-(4-chlorobenzyl)-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.959376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0179281
• LogD (pH = 7.4): 2.7901683
• Log P: 3.5822625
• 摩尔折射率: 111.0377 cm^3
• 极化性: 42.525078 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.85
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7