2-(3-chloro-4-hydroxyphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 406897
• 分子式: C20H30ClN3O2
• 平均质量: 379.9241
• 单一同位素质量: 379.2026549
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H30ClN3O2/c1-15(23-11-9-22(2)10-12-23)17-5-7-24(8-6-17)20(26)14-16-3-4-19(25)18(21)13-16/h3-4,13,15,17,25H,5-12,14H2,1-2H3
• InChIKey: YRKGSWLURXOBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 2-chloro-4-(2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 7.916044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90481246
• LogD (pH = 7.4): 0.58203983
• Log P: 1.0391905
• 摩尔折射率: 106.5049 cm^3
• 极化性: 41.400738 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4