1-(1-benzothiophen-2-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 448381
• 分子式: C24H33N5S2
• 平均质量: 455.68232
• 单一同位素质量: 455.21773808
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2sc3c(c2)cccc3)CC1)C
• Canonical SMILES: Cn1c(SCCN2CCCCC2)nnc1C1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C24H33N5S2/c1-27-23(25-26-24(27)30-16-15-28-11-5-2-6-12-28)19-9-13-29(14-10-19)18-21-17-20-7-3-4-8-22(20)31-21/h3-4,7-8,17,19H,2,5-6,9-16,18H2,1H3
• InChIKey: KTQPSCAJKCJRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-2-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC传统名: 1-(1-benzothiophen-2-ylmethyl)-4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(1-benzothien-2-ylmethyl)-4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]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): -1.59844
• LogD (pH = 7.4): 1.7531629
• Log P: 4.3824205
• 摩尔折射率: 134.626 cm^3
• 极化性: 52.325237 Å^3
• 极化表面积: 37.19 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: 3.98
• LOG S: -5.63
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7