4-{[3-(3-fluorophenoxymethyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 690869
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 341.19034062
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O/c1-15-17(9-19(11-22)23(15)2)13-24-8-4-5-16(12-24)14-25-20-7-3-6-18(21)10-20/h3,6-7,9-10,16H,4-5,8,12-14H2,1-2H3
• InChIKey: MPKSUTCKIGQKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluorophenoxymethyl)piperidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(3-fluorophenoxymethyl)piperidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}methyl)-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6022099
• LogD (pH = 7.4): 2.3505764
• Log P: 3.490932
• 摩尔折射率: 97.9248 cm^3
• 极化性: 37.00187 Å^3
• 极化表面积: 41.19 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: 3.39
• LOG S: -3.84
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5