5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 358920
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-21(18-13-24-20(25-14-18)17-3-8-22-9-4-17)26-10-5-19(6-11-26)28-15-16-2-1-7-23-12-16/h1-4,7-9,12-14,19H,5-6,10-11,15H2
• InChIKey: WIJZAISXZYZDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-[4-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• 别名: 2-(4-pyridinyl)-5-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7568887
• LogD (pH = 7.4): 0.8185894
• Log P: 0.81944525
• 摩尔折射率: 115.7795 cm^3
• 极化性: 40.460056 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.96
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5