4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine

• ChemBase编号: 739563
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)c1ccccc1)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O/c1-17-20(21(23(2)22-17)25-11-13-26-14-12-25)16-24-10-6-9-19(15-24)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3
• InChIKey: OAYYMNUCOKLNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine
• IUPAC传统名: 4-{2,5-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]pyrazol-3-yl}morpholine
• 别名: 4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3971337
• LogD (pH = 7.4): 1.2029651
• Log P: 2.80185
• 摩尔折射率: 117.5606 cm^3
• 极化性: 40.485332 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4