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

• ChemBase编号: 530559
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cnc(nc2)c2ccccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-22(19-13-24-21(25-14-19)18-7-2-1-3-8-18)26-11-5-9-20(15-26)28-16-17-6-4-10-23-12-17/h1-4,6-8,10,12-14,20H,5,9,11,15-16H2
• InChIKey: KKYPFIZAFGOKAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3950868
• LogD (pH = 7.4): 2.4548693
• Log P: 2.4557006
• 摩尔折射率: 117.7156 cm^3
• 极化性: 41.354435 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.66
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5