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

• ChemBase编号: 508320
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nnn(c1)C1CCN(Cc2cnccc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccnc1)NC1CCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(21-16-5-1-2-6-16)18-14-25(23-22-18)17-7-10-24(11-8-17)13-15-4-3-9-20-12-15/h3-4,9,12,14,16-17H,1-2,5-8,10-11,13H2,(H,21,26)
• InChIKey: PYHXDNRGSNOMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.83623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1221652
• LogD (pH = 7.4): 0.6447421
• Log P: 1.3687054
• 摩尔折射率: 111.2415 cm^3
• 极化性: 38.049427 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5