1-{6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 617058
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H31N3O2/c1-16(25)18-7-8-20(21-13-18)23-11-10-22(19(15-23)9-12-24)14-17-5-3-2-4-6-17/h7-8,13,17,19,24H,2-6,9-12,14-15H2,1H3
• InChIKey: JIQDTTUQFMVPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.689715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1603198
• LogD (pH = 7.4): 1.6206814
• Log P: 2.40675
• 摩尔折射率: 101.669 cm^3
• 极化性: 38.932774 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.25
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6