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

• ChemBase编号: 722183
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(C1CN(C2CCN(C(=O)c3ccncc3)CC2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H30N4O3/c26-20(17-3-7-22-8-4-17)23-10-5-19(6-11-23)25-9-1-2-18(16-25)21(27)24-12-14-28-15-13-24/h3-4,7-8,18-19H,1-2,5-6,9-16H2
• InChIKey: PZMNKPLPZWQIKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(pyridine-4-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-isonicotinoyl-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): -3.6442695
• LogD (pH = 7.4): -2.3210244
• Log P: -0.2687009
• 摩尔折射率: 107.142 cm^3
• 极化性: 41.146797 Å^3
• 极化表面积: 65.98 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: -0.23
• LOG S: -3.13
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3