1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 708641
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(CN(C2CCN(C(=O)C)CC2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H31N3O3/c1-15-3-4-19(25-15)14-22-11-10-21(13-18(22)7-12-23)17-5-8-20(9-6-17)16(2)24/h3-4,17-18,23H,5-14H2,1-2H3
• InChIKey: PAPSQIINHOPTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-(1-acetyl-4-piperidinyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -0.36

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0677102
• LogD (pH = 7.4): -1.2997061
• Log P: -0.29510462
• 摩尔折射率: 98.7416 cm^3
• 极化性: 38.167355 Å^3
• 极化表面积: 60.16 Å^2