4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 518869
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2occc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccco1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4OS/c1-2-10-27-21(18-8-11-26(12-9-18)15-20-7-4-13-28-20)24-25-22(27)29-16-17-5-3-6-19(23)14-17/h2-7,13-14,18H,1,8-12,15-16H2
• InChIKey: VQIZZFKAKVSUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-(furan-2-ylmethyl)piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1591654
• LogD (pH = 7.4): 3.933311
• Log P: 4.780867
• 摩尔折射率: 122.1577 cm^3
• 极化性: 46.136932 Å^3
• 极化表面积: 47.09 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: 3.75
• LOG S: -6.3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 8