N,N-dimethyl-3-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 610119
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H25N5O2/c1-22(2)18(25)10-5-15-4-3-11-23(12-15)19(26)16-6-8-17(9-7-16)24-13-20-21-14-24/h6-9,13-15H,3-5,10-12H2,1-2H3
• InChIKey: DBDCODSYFLFHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}propanamide
• 别名: N,N-dimethyl-3-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4984589
• LogD (pH = 7.4): 0.4985934
• Log P: 0.49859512
• 摩尔折射率: 112.191 cm^3
• 极化性: 38.26551 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.85
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5