4-(5-{[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amino]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 383825
• 分子式: C26H35FN2OS
• 平均质量: 442.6323032
• 单一同位素质量: 442.24541297
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C26H35FN2OS/c1-4-28(20-25-11-10-24(31-25)12-14-26(2,3)30)18-22-8-6-15-29(19-22)16-13-21-7-5-9-23(27)17-21/h5,7,9-11,17,22,30H,4,6,8,13,15-16,18-20H2,1-3H3
• InChIKey: PTXVBTPRRDCKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11742516
• LogD (pH = 7.4): 2.8186474
• Log P: 5.405217
• 摩尔折射率: 127.2824 cm^3
• 极化性: 49.452244 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9