(5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol

• ChemBase编号: 339622
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2oc(cc2)CO)C)CC1
• Canonical SMILES: OCc1ccc(o1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C19H28N2O3/c1-15-3-4-18(23-15)13-21-9-7-16(8-10-21)11-20(2)12-17-5-6-19(14-22)24-17/h3-6,16,22H,7-14H2,1-2H3
• InChIKey: YBUQCKFKTQGPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}furan-2-yl)methanol
• 别名: (5-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.624817
• LogD (pH = 7.4): -1.3345358
• Log P: 1.5992285
• 摩尔折射率: 96.1073 cm^3
• 极化性: 36.764874 Å^3
• 极化表面积: 52.99 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: 2.25
• LOG S: -1.79
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 7