1-(3-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 592862
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H37N3O2/c1-18(2)25-10-7-22(8-11-25)26-13-12-24(17-23(26)9-14-27)16-20-5-4-6-21(15-20)19(3)28/h4-6,15,18,22-23,27H,7-14,16-17H2,1-3H3
• InChIKey: UIGARGGLIGTSFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.411176
• LogD (pH = 7.4): -0.7162599
• Log P: 1.5492235
• 摩尔折射率: 116.5 cm^3
• 极化性: 45.438633 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -0.42
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6