1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 329340
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)COc1ccc(cc1)C)NCC1CCCO1
• InChI: InChI=1S/C25H37N3O4/c1-19-4-6-22(7-5-19)32-18-24(29)28-14-10-21(11-15-28)27-12-8-20(9-13-27)25(30)26-17-23-3-2-16-31-23/h4-7,20-21,23H,2-3,8-18H2,1H3,(H,26,30)
• InChIKey: MYLZZMUSNGDTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(4-methylphenoxy)acetyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.775878
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9268589
• LogD (pH = 7.4): -0.4700437
• Log P: 1.382628
• 摩尔折射率: 124.0692 cm^3
• 极化性: 48.374317 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -3.23
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7