4-{1-[6-(piperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 857968
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-20(17-4-5-19(21-16-17)23-8-2-1-3-9-23)24-10-6-18(7-11-24)22-12-14-26-15-13-22/h4-5,16,18H,1-3,6-15H2
• InChIKey: NIBYBIGMIFPIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(piperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(piperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-{1-[(6-piperidin-1-ylpyridin-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): -0.55941033
• LogD (pH = 7.4): 1.111863
• Log P: 1.414739
• 摩尔折射率: 104.1826 cm^3
• 极化性: 39.22 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: 0.85
• LOG S: -2.54
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3