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

• ChemBase编号: 709167
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCNCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H28N6O/c27-20(18-2-3-19(22-16-18)24-14-8-21-9-15-24)25-11-4-17(5-12-25)6-13-26-10-1-7-23-26/h1-3,7,10,16-17,21H,4-6,8-9,11-15H2
• InChIKey: DFWFCZCPFQTTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6695207
• LogD (pH = 7.4): -0.09324418
• Log P: 1.2850971
• 摩尔折射率: 118.1908 cm^3
• 极化性: 40.05416 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5