1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 661387
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-2-22-11-7-16(8-12-22)15-19(24)23-13-9-20(25,10-14-23)17-3-5-18(21)6-4-17/h3-6,16,25H,2,7-15H2,1H3
• InChIKey: FJEOBMJAHZDZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(1-ethylpiperidin-4-yl)ethanone
• 别名: 4-(4-chlorophenyl)-1-[(1-ethyl-4-piperidinyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2049628
• LogD (pH = 7.4): 0.36529282
• Log P: 2.0194452
• 摩尔折射率: 102.3406 cm^3
• 极化性: 39.86367 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.99
• LOG S: -4.41
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4