1-(1-cyclopentylpiperidin-4-yl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 348738
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: c1(nnn(c1)C1CCN(CC1)C1CCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)17-16(22)15-11-21(19-18-15)14-7-9-20(10-8-14)13-5-3-4-6-13/h11-14H,3-10H2,1-2H3,(H,17,22)
• InChIKey: CLTXYGFMLJZDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidin-4-yl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(1-cyclopentylpiperidin-4-yl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.846119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7815362
• LogD (pH = 7.4): -0.6111777
• Log P: 1.6352876
• 摩尔折射率: 97.9532 cm^3
• 极化性: 33.041954 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3