1-[(2E)-3-(furan-2-yl)prop-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: 696686
• 分子式: C22H33N5OS
• 平均质量: 415.59532
• 单一同位素质量: 415.2405817
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(CC1)C/C=C/c1occc1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C22H33N5OS/c1-25-21(23-24-22(25)29-18-16-26-11-3-2-4-12-26)19-9-14-27(15-10-19)13-5-7-20-8-6-17-28-20/h5-8,17,19H,2-4,9-16,18H2,1H3/b7-5+
• InChIKey: SQWYLBCIYRUILU-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-(furan-2-yl)prop-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-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-[(2E)-3-(2-furyl)-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): -1.9792368
• LogD (pH = 7.4): 1.5118352
• Log P: 3.0441186
• 摩尔折射率: 124.2113 cm^3
• 极化性: 46.528698 Å^3
• 极化表面积: 50.33 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -4.66
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 8