N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 738683
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5OS/c1-23(12-16-9-15-6-2-3-7-18(15)26-16)19(25)17-13-24(22-21-17)11-14-5-4-8-20-10-14/h2-3,6-7,9,13-14,20H,4-5,8,10-12H2,1H3
• InChIKey: CTUTZUSAIGPTHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.648111
• LogD (pH = 7.4): -0.17730528
• Log P: 2.5829258
• 摩尔折射率: 114.4306 cm^3
• 极化性: 40.307373 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5