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

• ChemBase编号: 524339
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H32N2O2S/c1-18-5-6-20(27-18)16-25-13-10-19(11-14-25)15-24(4)17-22-8-7-21(28-22)9-12-23(2,3)26/h5-8,19,26H,10-11,13-17H2,1-4H3
• InChIKey: SNMVDMXSLWXSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5350425
• LogD (pH = 7.4): 0.5369058
• Log P: 3.8352973
• 摩尔折射率: 115.2018 cm^3
• 极化性: 44.822945 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -5.06
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 8