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

• ChemBase编号: 490456
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(nnn(c1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C20H25N5O2S/c26-10-4-8-21-20(27)18-14-25(23-22-18)16-6-3-9-24(12-16)13-17-11-15-5-1-2-7-19(15)28-17/h1-2,5,7,11,14,16,26H,3-4,6,8-10,12-13H2,(H,21,27)
• InChIKey: PWXLWXPOKBLOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89106697
• LogD (pH = 7.4): 0.8386928
• Log P: 2.067401
• 摩尔折射率: 121.0463 cm^3
• 极化性: 42.774673 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.46
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 7