4-{1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 411667
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)nc(ccn1)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)c1nccc(n1)C
• InChI: InChI=1S/C20H31N5O2/c1-16-4-7-21-20(22-16)24-9-5-18(6-10-24)25-8-2-3-17(15-25)19(26)23-11-13-27-14-12-23/h4,7,17-18H,2-3,5-6,8-15H2,1H3
• InChIKey: NASSFFFKAJTYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-(4-methylpyrimidin-2-yl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7289445
• LogD (pH = 7.4): -1.3693345
• Log P: 0.6456688
• 摩尔折射率: 106.0575 cm^3
• 极化性: 40.318497 Å^3
• 极化表面积: 61.8 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: 2.12
• LOG S: -3.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3