3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one

• ChemBase编号: 601006
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(N1CCC(CC1)CO)CC(c1c(O)cccc1)c1cc(Cl)ccc1
• Canonical SMILES: OCC1CCN(CC1)C(=O)CC(c1ccccc1O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c22-17-5-3-4-16(12-17)19(18-6-1-2-7-20(18)25)13-21(26)23-10-8-15(14-24)9-11-23/h1-7,12,15,19,24-25H,8-11,13-14H2
• InChIKey: LDKQHTRUKZGEFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• IUPAC传统名: 3-(3-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
• 别名: 2-{1-(3-chlorophenyl)-3-[4-(hydroxymethyl)-1-piperidinyl]-3-oxopropyl}phenol

理论计算性质

JChem

• Acid pKa: 9.292521
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1958654
• LogD (pH = 7.4): 3.1904414
• Log P: 3.195935
• 摩尔折射率: 103.5538 cm^3
• 极化性: 40.060223 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.89
• LOG S: -4.93
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5