4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 380048
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C23H30N2O3/c1-19-5-10-23(28-19)18-25-13-12-24(17-22(25)11-15-27)16-21-8-6-20(7-9-21)4-2-3-14-26/h5-10,22,26-27H,3,11-18H2,1H3
• InChIKey: HCSSJRHWUWVVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-[4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenyl]-3-butyn-1-ol

理论计算性质

JChem

• Acid pKa: 15.428269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30482304
• LogD (pH = 7.4): 1.4606403
• Log P: 2.1708236
• 摩尔折射率: 110.8347 cm^3
• 极化性: 43.100956 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -2.21
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 9