1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one

• ChemBase编号: 782255
• 分子式: C20H22ClNO2
• 平均质量: 343.84718
• 单一同位素质量: 343.13390663
• SMILES: N1(CC(C(=O)Cc2ccccc2)CCC1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc(c(c1)Cl)O)Cc1ccccc1
• InChI: InChI=1S/C20H22ClNO2/c21-18-11-16(8-9-19(18)23)13-22-10-4-7-17(14-22)20(24)12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17,23H,4,7,10,12-14H2
• InChIKey: IICOZBZBHUCURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{1-[(3-chloro-4-hydroxyphenyl)methyl]piperidin-3-yl}-2-phenylethanone
• 别名: 1-[1-(3-chloro-4-hydroxybenzyl)-3-piperidinyl]-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 8.04736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7319396
• LogD (pH = 7.4): 4.202522
• Log P: 4.1782765
• 摩尔折射率: 97.8873 cm^3
• 极化性: 38.0066 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5