2,6-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase编号: 710452
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(c(c2)C)O)C)C)CC1
• Canonical SMILES: CN(Cc1cc(C)c(c(c1)C)O)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H32N2O2/c1-16-11-20(12-17(2)22(16)25)14-23(4)13-19-7-9-24(10-8-19)15-21-6-5-18(3)26-21/h5-6,11-12,19,25H,7-10,13-15H2,1-4H3
• InChIKey: CJUHCQHELLCHPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC传统名: 2,6-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenol
• 别名: 2,6-dimethyl-4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 10.376601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3424873
• LogD (pH = 7.4): 0.4391837
• Log P: 3.6673
• 摩尔折射率: 109.0863 cm^3
• 极化性: 41.591587 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: 4.35
• LOG S: -3.77
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6