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

• ChemBase编号: 527271
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2cc(c(OC(C)C)cc2)CO)C)CC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H36N2O3/c1-18(2)28-24-8-6-21(13-22(24)17-27)15-25(4)14-20-9-11-26(12-10-20)16-23-7-5-19(3)29-23/h5-8,13,18,20,27H,9-12,14-17H2,1-4H3
• InChIKey: XTYLQYZNCSIPTJ-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}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (2-isopropoxy-5-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)methanol
• 别名: (2-isopropoxy-5-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1800518
• LogD (pH = 7.4): -0.23427218
• Log P: 3.2346926
• 摩尔折射率: 119.4695 cm^3
• 极化性: 46.104874 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.43
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8