4-{1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine

• ChemBase编号: 486460
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H31N5O3/c1-22-18(4-7-21-22)20(27)23-9-5-17(6-10-23)25-8-2-3-16(15-25)19(26)24-11-13-28-14-12-24/h4,7,16-17H,2-3,5-6,8-15H2,1H3
• InChIKey: ZBBSSZPWTUVIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0828266
• LogD (pH = 7.4): -2.7813437
• Log P: -0.70316726
• 摩尔折射率: 118.0798 cm^3
• 极化性: 40.646782 Å^3
• 极化表面积: 70.91 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: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.31
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3