2-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane

• ChemBase编号: 590216
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(OCCC2)C)cc1
• Canonical SMILES: CC1OCCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-17-16-25(7-2-12-28-17)20-4-3-18(15-22-20)21(26)24-8-5-19(6-9-24)23-10-13-27-14-11-23/h3-4,15,17,19H,2,5-14,16H2,1H3
• InChIKey: NBUWOUIYUNEBKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• IUPAC传统名: 2-methyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• 别名: 2-methyl-4-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.147301
• LogD (pH = 7.4): 0.519716
• Log P: 0.8224072
• 摩尔折射率: 110.3993 cm^3
• 极化性: 41.764915 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.38
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3