4-{1-[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 368375
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC=CC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CC=CC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c24-19(16-3-4-18(20-15-16)22-7-1-2-8-22)23-9-5-17(6-10-23)21-11-13-25-14-12-21/h1-4,15,17H,5-14H2
• InChIKey: KPEDSNUGQNYCIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(2,5-dihydropyrrol-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(2,5-dihydro-1H-pyrrol-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0409172
• LogD (pH = 7.4): 0.61771643
• Log P: 0.9200636
• 摩尔折射率: 100.3902 cm^3
• 极化性: 37.137207 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3