3-[(3R,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 518413
• 分子式: C22H31FN4O2
• 平均质量: 402.5055432
• 单一同位素质量: 402.24310447
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO)c1cc(F)ccc1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O2/c23-20-4-1-5-21(13-20)27-16-18(14-24-27)15-25-7-6-22(19(17-25)3-2-10-28)26-8-11-29-12-9-26/h1,4-5,13-14,16,19,22,28H,2-3,6-12,15,17H2/t19-,22+/m1/s1
• InChIKey: PSOHXOJEBSMAFL-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.1186693
• LogD (pH = 7.4): 0.36801952
• Log P: 1.883251
• 摩尔折射率: 113.2515 cm^3
• 极化性: 43.902843 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.19
• LOG S: -2.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5