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

• ChemBase编号: 580529
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(cc2)OC)O)C)CC1
• Canonical SMILES: COc1ccc(cc1O)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H30N2O3/c1-16-4-6-19(26-16)15-23-10-8-17(9-11-23)13-22(2)14-18-5-7-21(25-3)20(24)12-18/h4-7,12,17,24H,8-11,13-15H2,1-3H3
• InChIKey: AVRCYNQGASPHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.054823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3620799
• LogD (pH = 7.4): -0.14640108
• Log P: 2.4299376
• 摩尔折射率: 105.4671 cm^3
• 极化性: 40.567616 Å^3
• 极化表面积: 49.08 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: 3.3
• LOG S: -2.67
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6