N-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-2-methylpropanamide

• ChemBase编号: 687197
• 分子式: C18H26ClN3O2
• 平均质量: 351.87094
• 单一同位素质量: 351.17135477
• SMILES: N1(CC(NC(=O)CNC(=O)C(C)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CNC(=O)C(C)C
• InChI: InChI=1S/C18H26ClN3O2/c1-13(2)18(24)20-10-17(23)21-16-4-3-9-22(12-16)11-14-5-7-15(19)8-6-14/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: ALBNYWGOOLRACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-2-methylpropanamide
• IUPAC传统名: N-[({1-[(4-chlorophenyl)methyl]piperidin-3-yl}carbamoyl)methyl]-2-methylpropanamide
• 别名: N-(2-{[1-(4-chlorobenzyl)-3-piperidinyl]amino}-2-oxoethyl)-2-methylpropanamide (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.06

JChem

• 摩尔折射率: 96.0152 cm^3
• 极化性: 37.510174 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.105302
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4319251
• LogD (pH = 7.4): 1.9276911
• Log P: 2.1443534