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

• ChemBase编号: 841186
• 分子式: C22H29ClN4OS
• 平均质量: 433.00986
• 单一同位素质量: 432.17506025
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(C/C(=C/c2ccccc2)/Cl)CC1)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C22H29ClN4OS/c1-26-21(24-25-22(26)29-16-20-8-5-13-28-20)18-9-11-27(12-10-18)15-19(23)14-17-6-3-2-4-7-17/h2-4,6-7,14,18,20H,5,8-13,15-16H2,1H3/b19-14-
• InChIKey: BISQGTOCBWDVHM-RGEXLXHISA-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-[(oxolan-2-ylmethyl)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-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)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): 2.0773203
• LogD (pH = 7.4): 3.561442
• Log P: 3.7702134
• 摩尔折射率: 124.6302 cm^3
• 极化性: 46.97052 Å^3
• 极化表面积: 43.18 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: 2.71
• LOG S: -5.87
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7