4-(4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}phenyl)but-3-yn-1-ol

• ChemBase编号: 843388
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: c1(oc(cc1)C)CN1CCC(CN(Cc2ccc(C#CCCO)cc2)C)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN(CC1CCN(CC1)Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H32N2O2/c1-20-6-11-24(28-20)19-26-14-12-23(13-15-26)18-25(2)17-22-9-7-21(8-10-22)5-3-4-16-27/h6-11,23,27H,4,12-19H2,1-2H3
• InChIKey: LAMFMIFJSKIAJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0578535
• LogD (pH = 7.4): -0.21086425
• Log P: 3.381486
• 摩尔折射率: 114.2258 cm^3
• 极化性: 44.339256 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.16
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 9