N-cyclopentyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 783950
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(nnn(c1)C1CN(Cc2sccc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cccs1)NC1CCCC1
• InChI: InChI=1S/C18H25N5OS/c24-18(19-14-5-1-2-6-14)17-13-23(21-20-17)15-7-3-9-22(11-15)12-16-8-4-10-25-16/h4,8,10,13-15H,1-3,5-7,9,11-12H2,(H,19,24)
• InChIKey: VYARNECLBCIGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-[1-(2-thienylmethyl)-3-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23605686
• LogD (pH = 7.4): 2.0076244
• Log P: 2.9566622
• 摩尔折射率: 110.0675 cm^3
• 极化性: 37.61788 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.45
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5