N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 332227
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)NCC1CCCCC1
• InChI: InChI=1S/C19H27N5OS/c25-19(20-12-15-4-2-1-3-5-15)23-9-6-17(7-10-23)24-13-18(21-22-24)16-8-11-26-14-16/h8,11,13-15,17H,1-7,9-10,12H2,(H,20,25)
• InChIKey: RIMTZRYJLUKOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-(cyclohexylmethyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.24922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0918605
• LogD (pH = 7.4): 3.091862
• Log P: 3.091862
• 摩尔折射率: 114.2291 cm^3
• 极化性: 40.70337 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.73
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4