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

• ChemBase编号: 712065
• 分子式: C23H29N5S
• 平均质量: 407.57486
• 单一同位素质量: 407.21436695
• SMILES: n1(c(nnc1SCc1ccncc1)C1CCN(CC(c2ccccc2)C)CC1)C
• Canonical SMILES: CC(c1ccccc1)CN1CCC(CC1)c1nnc(n1C)SCc1ccncc1
• InChI: InChI=1S/C23H29N5S/c1-18(20-6-4-3-5-7-20)16-28-14-10-21(11-15-28)22-25-26-23(27(22)2)29-17-19-8-12-24-13-9-19/h3-9,12-13,18,21H,10-11,14-17H2,1-2H3
• InChIKey: HCQWOBVOLSWSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({4-methyl-5-[1-(2-phenylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• IUPAC传统名: 4-[({4-methyl-5-[1-(2-phenylpropyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• 别名: 4-[({4-methyl-5-[1-(2-phenylpropyl)-4-piperidinyl]-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): 0.35968974
• LogD (pH = 7.4): 1.8483413
• Log P: 3.8212879
• 摩尔折射率: 122.869 cm^3
• 极化性: 46.610413 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -5.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7