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

• ChemBase编号: 498838
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(c1n(ccc1)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H32N4O3/c1-22-8-3-5-19(22)21(27)23-10-6-18(7-11-23)25-9-2-4-17(16-25)20(26)24-12-14-28-15-13-24/h3,5,8,17-18H,2,4,6-7,9-16H2,1H3
• InChIKey: XEFZWTLMXGCTRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.215954
• LogD (pH = 7.4): -1.9412609
• Log P: 0.17253284
• 摩尔折射率: 108.8319 cm^3
• 极化性: 41.518444 Å^3
• 极化表面积: 58.02 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: -0.35
• LOG S: -3.04
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 3