1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 840967
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1csc2c1CCCC2
• InChI: InChI=1S/C19H27N5OS/c25-19(17-12-24(23-22-17)11-14-4-3-8-20-10-14)21-9-7-15-13-26-18-6-2-1-5-16(15)18/h12-14,20H,1-11H2,(H,21,25)
• InChIKey: HCJSKMWYFOGSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-[2-(4,5,6,7-tetrahydro-1-benzothien-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2264187
• LogD (pH = 7.4): 0.24529786
• Log P: 2.8559597
• 摩尔折射率: 115.6908 cm^3
• 极化性: 39.292423 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6