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

• ChemBase编号: 392987
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1ccc(cc1)n1cnnc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-22(2)11-12-23(3)18-5-4-10-24(13-18)19(26)16-6-8-17(9-7-16)25-14-20-21-15-25/h6-9,14-15,18H,4-5,10-13H2,1-3H3
• InChIKey: URGIILJDFHRSBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9601433
• LogD (pH = 7.4): -1.330909
• Log P: 0.57680464
• 摩尔折射率: 116.3438 cm^3
• 极化性: 40.105324 Å^3
• 极化表面积: 57.5 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: 0
• Log P: -0.01
• LOG S: -3.1
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6