5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one

• ChemBase编号: 520031
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCn2nccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C23H31N5O2/c29-22-6-5-20(18-27(22)16-10-21-4-1-2-11-24-21)23(30)26-14-7-19(8-15-26)9-17-28-13-3-12-25-28/h1-4,11-13,19-20H,5-10,14-18H2
• InChIKey: GAUUIZKZKBYXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-[2-(pyridin-2-yl)ethyl]piperidin-2-one
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1-[2-(2-pyridinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9538307
• LogD (pH = 7.4): 0.99735427
• Log P: 0.9979405
• 摩尔折射率: 126.0104 cm^3
• 极化性: 44.3404 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.35
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7