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

• ChemBase编号: 729878
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)N4CCOCC4)CCC3)CC2)n[nH]cc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H29N5O3/c25-18(23-10-12-27-13-11-23)15-2-1-7-24(14-15)16-4-8-22(9-5-16)19(26)17-3-6-20-21-17/h3,6,15-16H,1-2,4-5,7-14H2,(H,20,21)
• InChIKey: VZHUDJWVOFOKHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.373297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.72173
• LogD (pH = 7.4): -2.370163
• Log P: -0.62956834
• 摩尔折射率: 102.6143 cm^3
• 极化性: 38.893845 Å^3
• 极化表面积: 81.77 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: 1
• Log P: -1.07
• LOG S: -2.33
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3