4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}morpholine

• ChemBase编号: 577248
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-22-7-5-19(6-8-22)23-9-11-25(12-10-23)21(26)18-3-2-4-20(17-18)24-13-15-27-16-14-24/h2-4,17,19H,5-16H2,1H3
• InChIKey: OQILDLJOGXKYTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}morpholine
• IUPAC传统名: 4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}morpholine
• 别名: 4-(3-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}phenyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8559213
• LogD (pH = 7.4): -0.6953236
• Log P: 1.0347073
• 摩尔折射率: 109.9341 cm^3
• 极化性: 41.63917 Å^3
• 极化表面积: 39.26 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: 0.19
• LOG S: -3.39
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3