N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 425729
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(C1(COC)CCC1)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H27ClN2O2/c1-24-14-19(9-4-10-19)18(23)21-16-7-11-22(12-8-16)13-15-5-2-3-6-17(15)20/h2-3,5-6,16H,4,7-14H2,1H3,(H,21,23)
• InChIKey: IMNCOQCBLREOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[1-(2-chlorobenzyl)piperidin-4-yl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.98058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5440068
• LogD (pH = 7.4): 2.238911
• Log P: 2.6914463
• 摩尔折射率: 97.2582 cm^3
• 极化性: 38.10306 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: 2.15
• LOG S: -3.6
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6