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

• ChemBase编号: 669364
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c([nH]nc1C)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Cc1n[nH]c(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H24N4O2/c1-13-19-17(21-20-13)10-22-7-3-6-18(2,11-22)9-14-4-5-15-16(8-14)24-12-23-15/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,19,20,21)
• InChIKey: LMPSXCRFQHTOEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5465765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5874536
• LogD (pH = 7.4): 2.9400182
• Log P: 2.9711218
• 摩尔折射率: 92.8882 cm^3
• 极化性: 35.5283 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.31
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4