({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 699443
• 分子式: C21H29FN2S
• 平均质量: 360.5317632
• 单一同位素质量: 360.20354816
• SMILES: s1c(ccc1C)CN(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CN(Cc1ccc(s1)C)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C21H29FN2S/c1-17-7-8-20(25-17)16-23(2)15-18-9-12-24(13-10-18)14-11-19-5-3-4-6-21(19)22/h3-8,18H,9-16H2,1-2H3
• InChIKey: PUIWOAPUAONLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(5-methylthiophen-2-yl)methyl]amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl[(5-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1594679
• LogD (pH = 7.4): 1.6345661
• Log P: 5.1166277
• 摩尔折射率: 106.4 cm^3
• 极化性: 40.64671 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.87
• LOG S: -3.94
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7