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

• ChemBase编号: 328471
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: C(#Cc1ccc(CN2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C27H41N3O2/c1-27(2,32)16-13-22-7-9-24(10-8-22)21-30-17-5-6-23(20-30)11-12-26(31)29(4)25-14-18-28(3)19-15-25/h7-10,23,25,32H,5-6,11-12,14-15,17-21H2,1-4H3
• InChIKey: HOUYLMUFYMZSPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2784708
• LogD (pH = 7.4): 0.1132787
• Log P: 2.7697387
• 摩尔折射率: 130.6532 cm^3
• 极化性: 51.327724 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: 1.77
• LOG S: -4.45
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8