1-{5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-yl}azepane

• ChemBase编号: 339829
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(N2CCCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCCC1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H28N4O2/c27-22(18-7-8-21(24-16-18)25-12-3-1-2-4-13-25)26-14-9-19(10-15-26)28-20-6-5-11-23-17-20/h5-8,11,16-17,19H,1-4,9-10,12-15H2
• InChIKey: ISALRFLYWPEMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -5.05

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3298604
• LogD (pH = 7.4): 2.4833665
• Log P: 2.4855409
• 摩尔折射率: 110.0853 cm^3
• 极化性: 41.576027 Å^3
• 极化表面积: 58.56 Å^2