2-{[1-(adamantan-1-yl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 342229
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: C12(N3CCC(Oc4c(C(=O)NCCOC)ccc(c4)OC)CC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)C12CC3CC(C2)CC(C1)C3)C(=O)NCCOC
• InChI: InChI=1S/C26H38N2O4/c1-30-10-7-27-25(29)23-4-3-22(31-2)14-24(23)32-21-5-8-28(9-6-21)26-15-18-11-19(16-26)13-20(12-18)17-26/h3-4,14,18-21H,5-13,15-17H2,1-2H3,(H,27,29)
• InChIKey: TVROKSNJQFJBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(adamantan-1-yl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-{[1-(adamantan-1-yl)piperidin-4-yl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-{[1-(1-adamantyl)-4-piperidinyl]oxy}-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6786172
• LogD (pH = 7.4): -0.03430309
• Log P: 2.8034568
• 摩尔折射率: 125.0709 cm^3
• 极化性: 48.809677 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.93
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6