1-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 857287
• 分子式: C22H26ClNO2
• 平均质量: 371.90034
• 单一同位素质量: 371.16520676
• SMILES: N1(CC(Cc2cc(Cl)ccc2)(CO)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cccc(c1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO2/c1-17(26)20-7-2-6-19(11-20)14-24-10-4-9-22(15-24,16-25)13-18-5-3-8-21(23)12-18/h2-3,5-8,11-12,25H,4,9-10,13-16H2,1H3
• InChIKey: YBHYWBKVORJYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[3-(3-chlorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.01905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6226997
• LogD (pH = 7.4): 3.367977
• Log P: 3.967276
• 摩尔折射率: 107.2907 cm^3
• 极化性: 41.588413 Å^3
• 极化表面积: 40.54 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: 1
• Log P: 3.79
• LOG S: -3.96
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6