1-[2-(5-methyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 376224
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(n(nc1)CCN1CCCCC1)C)CN1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnn(c1C)CCN1CCCCC1
• InChI: InChI=1S/C20H31N5O/c1-16-13-20(26-22-16)19-7-6-10-24(19)15-18-14-21-25(17(18)2)12-11-23-8-4-3-5-9-23/h13-14,19H,3-12,15H2,1-2H3
• InChIKey: SGGBSLWMXVBLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[2-(5-methyl-4-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)ethyl]piperidine
• 别名: 1-[2-(5-methyl-4-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.270282
• LogD (pH = 7.4): 0.09068804
• Log P: 2.017029
• 摩尔折射率: 116.5497 cm^3
• 极化性: 39.843605 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 2.22
• LOG S: -2.69
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6