(5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 314167
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2CCC(C(N3CCN(CC3)C)C)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C18H29N3O3/c1-14(20-11-9-19(2)10-12-20)15-5-7-21(8-6-15)18(23)17-4-3-16(13-22)24-17/h3-4,14-15,22H,5-13H2,1-2H3
• InChIKey: INCTWLUVWPYOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.641076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.099392
• LogD (pH = 7.4): -1.684971
• Log P: 0.23523772
• 摩尔折射率: 94.7521 cm^3
• 极化性: 36.19487 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.54
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4