N-benzyl-3-[(1-cyclobutylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 728069
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1)C1CCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCC1)NCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c26-23(24-17-18-6-2-1-3-7-18)19-8-4-11-22(16-19)27-21-12-14-25(15-13-21)20-9-5-10-20/h1-4,6-8,11,16,20-21H,5,9-10,12-15,17H2,(H,24,26)
• InChIKey: LACDXJFTCQAJLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(1-cyclobutylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-benzyl-3-[(1-cyclobutylpiperidin-4-yl)oxy]benzamide
• 别名: N-benzyl-3-[(1-cyclobutyl-4-piperidinyl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.57463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.331776
• LogD (pH = 7.4): 1.9070699
• Log P: 3.5513034
• 摩尔折射率: 108.3722 cm^3
• 极化性: 41.92317 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6