1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenoxymethyl)piperidine

• ChemBase编号: 372520
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(c(n(nc1)C)C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C18H24FN3O/c1-14-16(10-20-21(14)2)12-22-8-4-5-15(11-22)13-23-18-7-3-6-17(19)9-18/h3,6-7,9-10,15H,4-5,8,11-13H2,1-2H3
• InChIKey: IAUFTBDZAJASGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(3-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-fluorophenoxymethyl)piperidine
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[(3-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.028206322
• LogD (pH = 7.4): 1.790704
• Log P: 2.8391347
• 摩尔折射率: 101.5736 cm^3
• 极化性: 34.269836 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 2.79
• LOG S: -2.89
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5