1-cyclopentyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 664878
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(CC(C(=O)N2CCC(n3cnnc3)CC2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H27N5O2/c24-17-6-5-14(11-23(17)16-3-1-2-4-16)18(25)21-9-7-15(8-10-21)22-12-19-20-13-22/h12-16H,1-11H2
• InChIKey: SEDKDCCZAJIAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopentyl-5-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopentyl-5-{[4-(4H-1,2,4-triazol-4-yl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5832269
• LogD (pH = 7.4): -0.58296764
• Log P: -0.58296436
• 摩尔折射率: 95.459 cm^3
• 极化性: 35.997383 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.24
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3