2-{1-[(5-methylfuran-2-yl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 396548
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(CN(C2CCN(CC2)Cc2ncccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c1-19-5-6-23(29-19)18-27-14-13-26(17-22(27)9-15-28)21-7-11-25(12-8-21)16-20-4-2-3-10-24-20/h2-6,10,21-22,28H,7-9,11-18H2,1H3
• InChIKey: WQFONRGAXXMATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[1-(2-pyridinylmethyl)-4-piperidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3614287
• LogD (pH = 7.4): -0.23337086
• Log P: 1.0662737
• 摩尔折射率: 116.4039 cm^3
• 极化性: 45.33256 Å^3
• 极化表面积: 55.98 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.25
• 极化表面积: 55.98 Å^2
• 可自由旋转的化学键: 7