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

• ChemBase编号: 409994
• 分子式: C21H29N5S
• 平均质量: 383.55346
• 单一同位素质量: 383.21436695
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(CC2CC=CCC2)CC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CC1CCC=CC1)SCc1ccncc1
• InChI: InChI=1S/C21H29N5S/c1-25-20(23-24-21(25)27-16-18-7-11-22-12-8-18)19-9-13-26(14-10-19)15-17-5-3-2-4-6-17/h2-3,7-8,11-12,17,19H,4-6,9-10,13-16H2,1H3
• InChIKey: OBGVUNYQYROSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• IUPAC传统名: 4-[({5-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• 别名: 4-[({5-[1-(3-cyclohexen-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34637952
• LogD (pH = 7.4): 0.8727736
• Log P: 3.1955423
• 摩尔折射率: 115.8914 cm^3
• 极化性: 43.481342 Å^3
• 极化表面积: 46.84 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: 1.8
• LOG S: -5.34
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6