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

• ChemBase编号: 675508
• 分子式: C19H29N5S
• 平均质量: 359.53206
• 单一同位素质量: 359.21436695
• SMILES: n1(c(nnc1C1CCN(Cc2sc(cc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H29N5S/c1-15-5-6-17(25-15)13-24-11-7-16(8-12-24)19-21-20-18(22(19)2)14-23-9-3-4-10-23/h5-6,16H,3-4,7-14H2,1-2H3
• InChIKey: JHHLEFURTSGFCK-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-methylthiophen-2-yl)methyl]piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methylthiophen-2-yl)methyl]piperidine
• 别名: 4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-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): -2.285241
• LogD (pH = 7.4): 0.7519504
• Log P: 2.4312668
• 摩尔折射率: 106.2622 cm^3
• 极化性: 39.800335 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.94
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5