{3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 401994
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1N(C)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-24(2)20-10-4-3-9-19(20)21(27)25-12-6-11-22(15-25,16-26)14-17-7-5-8-18(23)13-17/h3-5,7-10,13,26H,6,11-12,14-16H2,1-2H3
• InChIKey: QHHORVFXNBUBND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(3-chlorobenzyl)-1-[2-(dimethylamino)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8739328
• LogD (pH = 7.4): 3.8742638
• Log P: 3.874268
• 摩尔折射率: 111.6456 cm^3
• 极化性: 42.21901 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.46
• LOG S: -4.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4