N-[(2-chlorophenyl)methyl]-3-[1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 777536
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H23ClN4O3/c20-15-6-2-1-5-14(15)10-21-17(25)8-7-13-4-3-9-24(12-13)18(26)16-11-22-19(27)23-16/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,21,25)(H2,22,23,27)
• InChIKey: LHWTZYLSWAMKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(2-oxo-2,3-dihydro-1H-imidazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-{1-[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -5.03
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 102.8828 cm^3
• 极化性: 39.259876 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.123436
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4295502
• LogD (pH = 7.4): 1.4221296
• Log P: 1.4296466