N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 509244
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cn1)C)C
• InChI: InChI=1S/C19H28N6O/c1-23(2)11-12-24(3)17-5-4-10-25(13-17)19(26)16-8-6-15(7-9-16)18-20-14-21-22-18/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,20,21,22)
• InChIKey: WSKWVNQVLSKKDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 9.681187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9755934
• LogD (pH = 7.4): -0.2634931
• Log P: 1.0366014
• 摩尔折射率: 116.4518 cm^3
• 极化性: 40.100296 Å^3
• 极化表面积: 68.36 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.49
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6