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

• ChemBase编号: 700983
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c25-20(24-7-4-18(5-8-24)22-9-13-27-14-10-22)17-2-3-19(21-16-17)23-6-1-12-26-15-11-23/h2-3,16,18H,1,4-15H2
• InChIKey: FVOBYRMSIYWNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• IUPAC传统名: 4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}-1,4-oxazepane
• 别名: 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): -1.5643331
• LogD (pH = 7.4): 0.103121795
• Log P: 0.40583217
• 摩尔折射率: 105.9805 cm^3
• 极化性: 39.927807 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: -0.45
• LOG S: -2.86
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3