1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 562294
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)CCc2ccncc2)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H25N3O3/c23-11-5-18-14-22(10-9-21(18)13-17-6-12-25-15-17)19(24)2-1-16-3-7-20-8-4-16/h3-4,6-8,12,15,18,23H,1-2,5,9-11,13-14H2
• InChIKey: CZDGOFGRQDRJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 2-[1-(3-furylmethyl)-4-(3-pyridin-4-ylpropanoyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62212723
• LogD (pH = 7.4): 0.55505794
• Log P: 0.6197629
• 摩尔折射率: 95.4293 cm^3
• 极化性: 36.93102 Å^3
• 极化表面积: 69.81 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: 0.53
• LOG S: -0.86
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7