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

• ChemBase编号: 860745
• 分子式: C24H32N2OS
• 平均质量: 396.58868
• 单一同位素质量: 396.22353465
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C24H32N2OS/c1-24(2,27)15-13-22-11-12-23(28-22)19-26-16-7-10-21(18-26)25(3)17-14-20-8-5-4-6-9-20/h4-6,8-9,11-12,21,27H,7,10,14,16-19H2,1-3H3
• InChIKey: WSVZUBIIIRRQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2399524
• LogD (pH = 7.4): 2.5993767
• Log P: 4.860953
• 摩尔折射率: 117.3774 cm^3
• 极化性: 46.139465 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.12
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8