1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 396802
• 分子式: C24H34ClN5S
• 平均质量: 460.07826
• 单一同位素质量: 459.22234479
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C24H34ClN5S/c1-28-23(26-27-24(28)31-17-16-29-12-6-3-7-13-29)21-10-14-30(15-11-21)19-22(25)18-20-8-4-2-5-9-20/h2,4-5,8-9,18,21H,3,6-7,10-17,19H2,1H3/b22-18-
• InChIKey: KPZFHTJCBNCCDI-PYCFMQQDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24276689
• LogD (pH = 7.4): 3.0066392
• Log P: 4.220635
• 摩尔折射率: 136.5366 cm^3
• 极化性: 51.48869 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.58
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8