{3-[(4-fluorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 428457
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1([nH]nc(c1)C)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O/c1-14-9-17(21-20-14)11-22-8-2-7-18(12-22,13-23)10-15-3-5-16(19)6-4-15/h3-6,9,23H,2,7-8,10-13H2,1H3,(H,20,21)
• InChIKey: RLBBILNIAQTJAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}methanol
• 别名: {3-(4-fluorobenzyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.47762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.010327556
• LogD (pH = 7.4): 1.7289973
• Log P: 2.303841
• 摩尔折射率: 90.4559 cm^3
• 极化性: 34.215828 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5