1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase编号: 411566
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1nn(cn1)CCCC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCCn1cnnn1
• InChI: InChI=1S/C18H26N6O/c1-14-7-8-16(11-15(14)2)20-17-5-3-9-23(12-17)18(25)6-4-10-24-13-19-21-22-24/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3
• InChIKey: WUBKIMPBFIBILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: N-(3,4-dimethylphenyl)-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6248939
• LogD (pH = 7.4): 1.7616287
• Log P: 1.7636847
• 摩尔折射率: 112.2656 cm^3
• 极化性: 36.71955 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.05
• LOG S: -3.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6