3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 384510
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N(C(=O)c1cc(C#CC(O)(C)C)ccc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccc(c1)C#CC(O)(C)C)CC1CCCO1
• InChI: InChI=1S/C26H38N2O4/c1-26(2,30)12-9-21-6-4-7-23(18-21)25(29)28(20-24-8-5-16-32-24)19-22-10-13-27(14-11-22)15-17-31-3/h4,6-7,18,22,24,30H,5,8,10-11,13-17,19-20H2,1-3H3
• InChIKey: CDENKPAFENIPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.712747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57185954
• LogD (pH = 7.4): 1.0928587
• Log P: 2.5339046
• 摩尔折射率: 126.0019 cm^3
• 极化性: 49.114784 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.93
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9