1-[(5-ethylfuran-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 743514
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(oc(cc1)CC)CN1CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H28N2O2/c1-2-15-5-6-16(21-15)13-18-11-7-17(20,8-12-18)14-19-9-3-4-10-19/h5-6,20H,2-4,7-14H2,1H3
• InChIKey: WXYOLQPJIYWHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(5-ethyl-2-furyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.303474
• LogD (pH = 7.4): -1.7029284
• Log P: 1.3632432
• 摩尔折射率: 85.8393 cm^3
• 极化性: 33.26684 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.19
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5