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

• ChemBase编号: 713629
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(O)ccc2)C)CC1
• Canonical SMILES: CN(Cc1cccc(c1)O)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O2/c1-16-6-7-20(24-16)15-22-10-8-17(9-11-22)13-21(2)14-18-4-3-5-19(23)12-18/h3-7,12,17,23H,8-11,13-15H2,1-2H3
• InChIKey: PWBAJAGIRSBSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 3-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• 别名: 3-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.031271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2410922
• LogD (pH = 7.4): -0.08619622
• Log P: 2.2580562
• 摩尔折射率: 99.0039 cm^3
• 极化性: 38.058037 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.44
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6