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

• ChemBase编号: 524576
• 分子式: C22H25ClN4S2
• 平均质量: 445.0437
• 单一同位素质量: 444.1209165
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cscc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cscc1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4S2/c1-2-9-27-21(19-6-10-26(11-7-19)14-18-8-12-28-15-18)24-25-22(27)29-16-17-4-3-5-20(23)13-17/h2-5,8,12-13,15,19H,1,6-7,9-11,14,16H2
• InChIKey: SAKPQJMFPITOTP-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-(thiophen-3-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-(thiophen-3-ylmethyl)piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-(3-thienylmethyl)piperidine

理论计算性质

JChem

• Log P: 5.5010624
• 摩尔折射率: 126.8726 cm^3
• 极化性: 47.921 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.659053
• LogD (pH = 7.4): 4.416754

Provided by Chembridge

• Log P: 4.45
• LOG S: -6.98
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0