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

• ChemBase编号: 639587
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C19H27N5OS/c25-19(21-11-14-13-26-18-7-2-1-6-16(14)18)17-12-24(23-22-17)10-8-15-5-3-4-9-20-15/h12-13,15,20H,1-11H2,(H,21,25)
• InChIKey: MWSIWXOJUUWXJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.057300694
• LogD (pH = 7.4): 0.35961285
• Log P: 2.9979637
• 摩尔折射率: 115.4622 cm^3
• 极化性: 39.29088 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: 2.67
• LOG S: -4.2
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6