3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 497963
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(cnn1)C(C)C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(n1cnnc1CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)24-13-21-22-19(24)11-23-8-4-7-20(3,12-23)10-16-5-6-17-18(9-16)26-14-25-17/h5-6,9,13,15H,4,7-8,10-12,14H2,1-3H3
• InChIKey: WRKJQJSFBWDJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-1-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86776716
• LogD (pH = 7.4): 2.430756
• Log P: 2.7008922
• 摩尔折射率: 102.6374 cm^3
• 极化性: 39.21551 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -4.29
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5