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

• ChemBase编号: 784125
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CCCn2ncnc2)CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H27N5O2/c1-19(2)15(22)8-7-14-5-3-9-20(11-14)16(23)6-4-10-21-13-17-12-18-21/h12-14H,3-11H2,1-2H3
• InChIKey: LNWAPDZVMCKAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21694848
• LogD (pH = 7.4): -0.21670605
• Log P: -0.21670295
• 摩尔折射率: 100.3867 cm^3
• 极化性: 33.75738 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.29
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7