2-chloro-5-methyl-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 675726
• 分子式: C17H25ClN2O
• 平均质量: 308.8462
• 单一同位素质量: 308.16554111
• SMILES: c1(C(=O)NCC2CCN(CC2)C(C)C)c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)NCC1CCN(CC1)C(C)C)Cl
• InChI: InChI=1S/C17H25ClN2O/c1-12(2)20-8-6-14(7-9-20)11-19-17(21)15-10-13(3)4-5-16(15)18/h4-5,10,12,14H,6-9,11H2,1-3H3,(H,19,21)
• InChIKey: OZUPZIHLRYIXFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-methyl-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-[(1-isopropylpiperidin-4-yl)methyl]-5-methylbenzamide
• 别名: 2-chloro-N-[(1-isopropylpiperidin-4-yl)methyl]-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.669001
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.007407879
• LogD (pH = 7.4): 1.1708755
• Log P: 3.4258182
• 摩尔折射率: 89.3156 cm^3
• 极化性: 34.172012 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4