(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol

• ChemBase编号: 360420
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H30FN3O/c26-23-10-4-9-21(16-23)24-22(17-27-28-24)18-29-14-12-25(19-30,13-15-29)11-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-10,16-17,30H,5,8,11-15,18-19H2,(H,27,28)
• InChIKey: MRTNRJGXICTMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)piperidin-4-yl)methanol
• 别名: [1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.336037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9387923
• LogD (pH = 7.4): 3.6181655
• Log P: 5.0187755
• 摩尔折射率: 120.1071 cm^3
• 极化性: 47.10361 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -3.31
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 8