1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 607838
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)N2CCC(N3CC(O)CCC3)CC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)N1CCCC(C1)O
• InChI: InChI=1S/C17H26N2O4/c1-22-12-15-4-5-16(23-15)17(21)18-9-6-13(7-10-18)19-8-2-3-14(20)11-19/h4-5,13-14,20H,2-3,6-12H2,1H3
• InChIKey: AVCMIWUXGPLPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[5-(methoxymethyl)-2-furoyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2960527
• LogD (pH = 7.4): -1.7270321
• Log P: -0.070468605
• 摩尔折射率: 87.7199 cm^3
• 极化性: 33.54678 Å^3
• 极化表面积: 66.15 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: 0.3
• LOG S: -3.12
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4