4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 697883
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)c2sc(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(c1ccc(s1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H27N5OS/c1-14-5-6-16(26-14)19(25)24-11-7-15(8-12-24)18-21-20-17(22(18)2)13-23-9-3-4-10-23/h5-6,15H,3-4,7-13H2,1-2H3
• InChIKey: NPLDJJMYILDUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylthiophene-2-carbonyl)piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(5-methyl-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25749886
• LogD (pH = 7.4): 1.6359935
• Log P: 1.7878624
• 摩尔折射率: 106.5913 cm^3
• 极化性: 39.38315 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.47
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4