N-[(2-chlorophenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 722976
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)ncn[nH]1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C18H22ClN5O2/c19-15-6-2-1-5-14(15)10-20-16(25)8-7-13-4-3-9-24(11-13)18(26)17-21-12-22-23-17/h1-2,5-6,12-13H,3-4,7-11H2,(H,20,25)(H,21,22,23)
• InChIKey: AQQBAQMKIBGPRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 6.1654058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7132627
• LogD (pH = 7.4): 0.6889152
• Log P: 1.7959332
• 摩尔折射率: 100.8858 cm^3
• 极化性: 37.67675 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6