1-(methoxymethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutane-1-carboxamide

• ChemBase编号: 350846
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(C1(COC)CCC1)NC1CCN(C(=O)c2ccc(cc2)C)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O3/c1-15-4-6-16(7-5-15)18(23)22-12-8-17(9-13-22)21-19(24)20(14-25-2)10-3-11-20/h4-7,17H,3,8-14H2,1-2H3,(H,21,24)
• InChIKey: TXBGFAXETAJEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.359987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9574177
• LogD (pH = 7.4): 1.9574186
• Log P: 1.9574186
• 摩尔折射率: 97.8237 cm^3
• 极化性: 37.47097 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5