4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 785108
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: c1(cc([nH]c1)C#N)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: N#Cc1[nH]cc(c1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN4/c1-25(16-19-12-21(13-23)24-14-19)15-18-6-9-26(10-7-18)8-5-17-3-2-4-20(22)11-17/h2-4,11-12,14,18,24H,5-10,15-16H2,1H3
• InChIKey: QQECSJNBZMIDRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile
• 别名: 4-{[({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.533918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0491154
• LogD (pH = 7.4): -0.04298407
• Log P: 3.4138672
• 摩尔折射率: 104.8117 cm^3
• 极化性: 39.774662 Å^3
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.25
• 极化表面积: 46.06 Å^2
• 可自由旋转的化学键: 7