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

• ChemBase编号: 530141
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(nnn(c1)C1CN(Cc2sc3c(c2)cccc3)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1cc2c(s1)cccc2)NC1CCCC1
• InChI: InChI=1S/C22H27N5OS/c28-22(23-17-7-2-3-8-17)20-15-27(25-24-20)18-9-5-11-26(13-18)14-19-12-16-6-1-4-10-21(16)29-19/h1,4,6,10,12,15,17-18H,2-3,5,7-9,11,13-14H2,(H,23,28)
• InChIKey: JCJVYYHWXOMVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.834274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0939142
• LogD (pH = 7.4): 2.8237207
• Log P: 4.052245
• 摩尔折射率: 126.3018 cm^3
• 极化性: 45.103462 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: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.74
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5