3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 613429
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-25-17-21(23(24-25)20-5-3-2-4-6-20)18-26-11-9-19(10-12-26)7-8-22(28)27-13-15-29-16-14-27/h2-6,17,19H,7-16,18H2,1H3
• InChIKey: RLVHBRJGPBSIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7871189
• LogD (pH = 7.4): 0.6995818
• Log P: 2.5037682
• 摩尔折射率: 126.5164 cm^3
• 极化性: 45.762405 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6