({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(1H-indol-3-ylmethyl)methylamine

• ChemBase编号: 487415
• 分子式: C24H30FN3
• 平均质量: 379.5135032
• 单一同位素质量: 379.2423762
• SMILES: c1(c[nH]c2c1cccc2)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1c[nH]c2c1cccc2)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H30FN3/c1-27(18-21-16-26-24-5-3-2-4-23(21)24)17-20-11-14-28(15-12-20)13-10-19-6-8-22(25)9-7-19/h2-9,16,20,26H,10-15,17-18H2,1H3
• InChIKey: OFGJYGWHXPPANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(1H-indol-3-ylmethyl)methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(1H-indol-3-ylmethyl)methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(1H-indol-3-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 15.973267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.100266
• LogD (pH = 7.4): 0.20492978
• Log P: 4.6566477
• 摩尔折射率: 115.5403 cm^3
• 极化性: 45.494175 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.32
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 7