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

• ChemBase编号: 535521
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n1(c(nnc1SCCOC)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: COCCSc1nnc(n1C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N4O3S/c1-22-18(20-21-19(22)27-10-9-24-2)15-5-7-23(8-6-15)12-14-3-4-16-17(11-14)26-13-25-16/h3-4,11,15H,5-10,12-13H2,1-2H3
• InChIKey: MXNWVNABYZHZHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44341066
• LogD (pH = 7.4): 1.3263898
• Log P: 2.0812035
• 摩尔折射率: 108.1511 cm^3
• 极化性: 41.153553 Å^3
• 极化表面积: 61.64 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: 7
• 质子供体: 0
• Log P: 0.66
• LOG S: -3.11
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 6