1-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 323328
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c25-19(12-15-4-3-9-20-13-15)23-10-7-17(8-11-23)24-14-18(21-22-24)16-5-1-2-6-16/h3-4,9,13-14,16-17H,1-2,5-8,10-12H2
• InChIKey: OZLZEAKNJBBYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6098638
• LogD (pH = 7.4): 1.6897547
• Log P: 1.6909016
• 摩尔折射率: 106.7984 cm^3
• 极化性: 36.728363 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.25
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4