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

• ChemBase编号: 640894
• 分子式: C25H29ClN4OS
• 平均质量: 469.04196
• 单一同位素质量: 468.17506025
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc(OC)ccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)OC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C25H29ClN4OS/c1-3-12-30-24(27-28-25(30)32-18-20-7-4-8-22(26)15-20)21-10-13-29(14-11-21)17-19-6-5-9-23(16-19)31-2/h3-9,15-16,21H,1,10-14,17-18H2,2H3
• InChIKey: TZHOHWHQDMHJBF-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-[(3-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(3-methoxyphenyl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-methoxybenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7575822
• LogD (pH = 7.4): 4.520927
• Log P: 5.562949
• 摩尔折射率: 136.23 cm^3
• 极化性: 51.790054 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.8
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8