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

• ChemBase编号: 365087
• 分子式: C24H35N5S
• 平均质量: 425.6332
• 单一同位素质量: 425.26131715
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CC1)C/C=C/c1ccccc1)C
• Canonical SMILES: Cn1c(nnc1SCCN1CCCCC1)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H35N5S/c1-27-23(25-26-24(27)30-20-19-28-14-6-3-7-15-28)22-12-17-29(18-13-22)16-8-11-21-9-4-2-5-10-21/h2,4-5,8-11,22H,3,6-7,12-20H2,1H3/b11-8+
• InChIKey: SODGHFUMHLKQSN-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5160886
• LogD (pH = 7.4): 2.021574
• Log P: 3.983872
• 摩尔折射率: 131.8204 cm^3
• 极化性: 49.685318 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: 3.13
• LOG S: -5.39
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8