3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 649761
• 分子式: C25H39N3O2S
• 平均质量: 445.66106
• 单一同位素质量: 445.2762985
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)C
• InChI: InChI=1S/C25H39N3O2S/c1-25(2,30)14-11-22-8-9-23(31-22)19-28-15-5-6-20(18-28)7-10-24(29)27(4)21-12-16-26(3)17-13-21/h8-9,20-21,30H,5-7,10,12-13,15-19H2,1-4H3
• InChIKey: PGECJVZENBQDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-(1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.649417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.074669
• LogD (pH = 7.4): 0.39235482
• Log P: 2.8150594
• 摩尔折射率: 127.3272 cm^3
• 极化性: 49.97312 Å^3
• 极化表面积: 47.02 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: 1.42
• LOG S: -4.5
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8