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

• ChemBase编号: 626011
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCN(CCC2)C)cc1
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-23-7-2-8-25(12-11-23)20-4-3-18(17-22-20)21(27)26-9-5-19(6-10-26)24-13-15-28-16-14-24/h3-4,17,19H,2,5-16H2,1H3
• InChIKey: DIEHSFDZIRNOFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.253612
• LogD (pH = 7.4): -0.8941937
• Log P: 0.4714522
• 摩尔折射率: 112.9561 cm^3
• 极化性: 42.587753 Å^3
• 极化表面积: 52.15 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: -0.01
• LOG S: -3.33
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3