1-(morpholin-4-yl)-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propan-1-one

• ChemBase编号: 706480
• 分子式: C27H32N2O2
• 平均质量: 416.55518
• 单一同位素质量: 416.24637827
• SMILES: C(#Cc1ccccc1)c1c(CN2CCC(CCC(=O)N3CCOCC3)CC2)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C27H32N2O2/c30-27(29-18-20-31-21-19-29)13-11-24-14-16-28(17-15-24)22-26-9-5-4-8-25(26)12-10-23-6-2-1-3-7-23/h1-9,24H,11,13-22H2
• InChIKey: XKTQEESKPGRMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-4-yl)propan-1-one
• 别名: 4-(3-{1-[2-(phenylethynyl)benzyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9850344
• LogD (pH = 7.4): 2.597884
• Log P: 4.163902
• 摩尔折射率: 120.6854 cm^3
• 极化性: 48.417877 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7