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

• ChemBase编号: 561277
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(N2CC(C(=O)N3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C22H32N4O3/c1-17-4-7-23-15-20(17)22(28)24-9-5-19(6-10-24)26-8-2-3-18(16-26)21(27)25-11-13-29-14-12-25/h4,7,15,18-19H,2-3,5-6,8-14,16H2,1H3
• InChIKey: BNJQAVVRBGVOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methylpyridine-3-carbonyl)piperidin-4-yl]piperidine-3-carbonyl}morpholine
• 别名: 1'-[(4-methylpyridin-3-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): -3.1687775
• LogD (pH = 7.4): -1.8034782
• Log P: 0.2447205
• 摩尔折射率: 112.1832 cm^3
• 极化性: 42.908524 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: 0.32
• LOG S: -3.7
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3