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

• ChemBase编号: 697609
• 分子式: C24H35N5O2S
• 平均质量: 457.632
• 单一同位素质量: 457.25114639
• SMILES: n1(c(nnc1SCCN1CCCCC1)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)SCCN1CCCCC1
• InChI: InChI=1S/C24H35N5O2S/c1-27-22(25-26-24(27)32-17-16-28-12-4-3-5-13-28)20-10-14-29(15-11-20)18-19-6-8-21(9-7-19)23(30)31-2/h6-9,20H,3-5,10-18H2,1-2H3
• InChIKey: JAOSPLRKNZCIAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1341498
• LogD (pH = 7.4): 1.4026538
• Log P: 3.3774333
• 摩尔折射率: 133.5271 cm^3
• 极化性: 50.561924 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.76
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8