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

• ChemBase编号: 614287
• 分子式: C22H30FN3
• 平均质量: 355.4921032
• 单一同位素质量: 355.2423762
• SMILES: N1(CC(CN(Cc2ccncc2)CC)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCN(Cc1ccncc1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3/c1-2-25(16-20-8-11-24-12-9-20)17-21-6-4-13-26(18-21)14-10-19-5-3-7-22(23)15-19/h3,5,7-9,11-12,15,21H,2,4,6,10,13-14,16-18H2,1H3
• InChIKey: SCNLWBCBVLKTOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5429884
• LogD (pH = 7.4): 1.2033911
• Log P: 3.738578
• 摩尔折射率: 106.9467 cm^3
• 极化性: 41.187115 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.9
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7