2-methyl-4-[5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol

• ChemBase编号: 394225
• 分子式: C25H31NO3S
• 平均质量: 425.58354
• 单一同位素质量: 425.20246486
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C25H31NO3S/c1-18(2)29-21-9-5-7-19(15-21)24(27)20-8-6-14-26(16-20)17-23-11-10-22(30-23)12-13-25(3,4)28/h5,7,9-11,15,18,20,28H,6,8,14,16-17H2,1-4H3
• InChIKey: ZSTHWZOORCUSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}methyl)thiophen-2-yl]but-3-yn-2-ol
• IUPAC传统名: 4-(5-{[3-(3-isopropoxybenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: (1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 13.648539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6131883
• LogD (pH = 7.4): 4.3593864
• Log P: 4.9625783
• 摩尔折射率: 120.4551 cm^3
• 极化性: 47.238575 Å^3
• 极化表面积: 49.77 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: 4.36
• LOG S: -6.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7