3-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 448915
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)N2CCOCC2)CC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c23-20-3-1-2-4-21(20)27-17-19(15-24-27)16-25-9-7-18(8-10-25)5-6-22(28)26-11-13-29-14-12-26/h1-4,15,17-18H,5-14,16H2
• InChIKey: NJUABDJATGPSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[1-(2-fluorophenyl)-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): -0.57970786
• LogD (pH = 7.4): 1.1762753
• Log P: 2.2713528
• 摩尔折射率: 111.4269 cm^3
• 极化性: 42.97621 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: 2.58
• LOG S: -2.92
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6