N-cyclopentyl-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 687530
• 分子式: C21H29N5OS
• 平均质量: 399.55286
• 单一同位素质量: 399.20928157
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(SC)cc2)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N5OS/c1-28-19-10-8-16(9-11-19)13-25-12-4-7-18(14-25)26-15-20(23-24-26)21(27)22-17-5-2-3-6-17/h8-11,15,17-18H,2-7,12-14H2,1H3,(H,22,27)
• InChIKey: QRGXLLOTNNGGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.83406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3480983
• LogD (pH = 7.4): 3.0892382
• Log P: 3.6719978
• 摩尔折射率: 125.9365 cm^3
• 极化性: 43.823563 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.28
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5