N-(2-methylpropyl)-1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 479585
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccs2)C)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)Cc1sccc1C)C
• InChI: InChI=1S/C18H27N5OS/c1-13(2)9-19-18(24)16-11-23(21-20-16)15-5-4-7-22(10-15)12-17-14(3)6-8-25-17/h6,8,11,13,15H,4-5,7,9-10,12H2,1-3H3,(H,19,24)
• InChIKey: QPSAYINMRVADFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-{1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-1-{1-[(3-methyl-2-thienyl)methyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7202015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35171464
• LogD (pH = 7.4): 2.0641055
• Log P: 3.359685
• 摩尔折射率: 112.4397 cm^3
• 极化性: 38.256565 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.46
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5