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

• ChemBase编号: 722992
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)OCO2)SCc1ccncc1
• InChI: InChI=1S/C22H25N5O2S/c1-26-21(24-25-22(26)30-14-16-4-8-23-9-5-16)18-6-10-27(11-7-18)13-17-2-3-19-20(12-17)29-15-28-19/h2-5,8-9,12,18H,6-7,10-11,13-15H2,1H3
• InChIKey: YOSGWZWOSVOWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.1549465
• LogD (pH = 7.4): 2.0349224
• Log P: 2.790887
• 摩尔折射率: 119.4093 cm^3
• 极化性: 45.45547 Å^3
• 极化表面积: 65.3 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: 7
• 质子供体: 0
• Log P: 1.15
• LOG S: -4.22
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6