({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 495974
• 分子式: C25H31FN4
• 平均质量: 406.5388432
• 单一同位素质量: 406.25327523
• SMILES: n1(c(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)ccc1)c1ncccc1
• Canonical SMILES: CN(Cc1cccn1c1ccccn1)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H31FN4/c1-28(20-24-8-5-14-30(24)25-9-2-3-13-27-25)19-22-11-16-29(17-12-22)15-10-21-6-4-7-23(26)18-21/h2-9,13-14,18,22H,10-12,15-17,19-20H2,1H3
• InChIKey: RHOICYIVXHTWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl){[1-(pyridin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6549596
• LogD (pH = 7.4): 1.3469192
• Log P: 4.8161907
• 摩尔折射率: 132.2403 cm^3
• 极化性: 46.65669 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.46
• LOG S: -3.77
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8