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

• ChemBase编号: 360358
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CCC2CCN(CC2)C)CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-21-8-4-17(5-9-21)2-3-20(25)23-11-10-22(19(15-23)6-12-24)14-18-7-13-26-16-18/h7,13,16-17,19,24H,2-6,8-12,14-15H2,1H3
• InChIKey: DJNQUBLSOSVMBP-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-(1-methylpiperidin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
• 别名: 2-{1-(3-furylmethyl)-4-[3-(1-methylpiperidin-4-yl)propanoyl]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): -3.8168643
• LogD (pH = 7.4): -1.4258313
• Log P: 0.6783228
• 摩尔折射率: 103.1657 cm^3
• 极化性: 40.080936 Å^3
• 极化表面积: 60.16 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: 0.86
• LOG S: -2.58
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 7