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

• ChemBase编号: 414397
• 分子式: C21H33N5S2
• 平均质量: 419.65022
• 单一同位素质量: 419.21773808
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2sc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C21H33N5S2/c1-17-6-7-19(28-17)16-26-12-8-18(9-13-26)20-22-23-21(24(20)2)27-15-14-25-10-4-3-5-11-25/h6-7,18H,3-5,8-16H2,1-2H3
• InChIKey: VSVTUBMJSBABBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-(4-methyl-5-{[2-(piperidin-1-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-(4-methyl-5-{[2-(1-piperidinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)-1-[(5-methyl-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9829463
• LogD (pH = 7.4): 1.4230418
• Log P: 3.9326985
• 摩尔折射率: 123.448 cm^3
• 极化性: 46.55596 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: 3.09
• LOG S: -4.89
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7