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

• ChemBase编号: 564564
• 分子式: C25H33ClN2OS
• 平均质量: 445.06032
• 单一同位素质量: 444.20021237
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C#CC(O)(C)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C25H33ClN2OS/c1-25(2,29)14-12-23-10-11-24(30-23)19-27(3)17-21-5-4-15-28(18-21)16-13-20-6-8-22(26)9-7-20/h6-11,21,29H,4-5,13,15-19H2,1-3H3
• InChIKey: FCINJIMQCGNKBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.089516446
• LogD (pH = 7.4): 2.7805822
• Log P: 5.509752
• 摩尔折射率: 127.1222 cm^3
• 极化性: 49.820953 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.28
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 9