1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 593792
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCCn1cncn1
• InChI: InChI=1S/C20H26N4O3/c1-20(11-16-5-6-17-18(10-16)27-15-26-17)7-3-8-23(12-20)19(25)4-2-9-24-14-21-13-22-24/h5-6,10,13-14H,2-4,7-9,11-12,15H2,1H3
• InChIKey: DWAJCFXLPNQLPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1533535
• LogD (pH = 7.4): 2.153596
• Log P: 2.153599
• 摩尔折射率: 112.7647 cm^3
• 极化性: 39.067276 Å^3
• 极化表面积: 69.48 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: 2.56
• LOG S: -4.85
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6