N-(2-chloro-5-methylphenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide

• ChemBase编号: 767748
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cc(C)ccc1Cl
• InChI: InChI=1S/C20H23ClN2O2/c1-14-7-8-18(21)19(10-14)22-20(25)16-5-2-4-15(11-16)12-23-9-3-6-17(24)13-23/h2,4-5,7-8,10-11,17,24H,3,6,9,12-13H2,1H3,(H,22,25)
• InChIKey: XTFPOKGXUROIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-5-methylphenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2-chloro-5-methylphenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
• 别名: N-(2-chloro-5-methylphenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.362402
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.591812
• LogD (pH = 7.4): 3.3295326
• Log P: 3.899456
• 摩尔折射率: 103.4837 cm^3
• 极化性: 39.03407 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 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: -4.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4