1-[(2E)-2-methyl-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: 675837
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)C
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H32N4OS/c1-18(15-19-7-4-3-5-8-19)16-27-12-10-20(11-13-27)22-24-25-23(26(22)2)29-17-21-9-6-14-28-21/h3-5,7-8,15,20-21H,6,9-14,16-17H2,1-2H3/b18-15+
• InChIKey: QXZRPGKHDQJXEN-OBGWFSINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-2-methyl-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-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(2E)-2-methyl-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): 0.808805
• LogD (pH = 7.4): 2.5356882
• Log P: 3.7768116
• 摩尔折射率: 124.196 cm^3
• 极化性: 46.991783 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: 2.74
• LOG S: -5.78
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7