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

• ChemBase编号: 836767
• 分子式: C22H33FN2
• 平均质量: 344.5092232
• 单一同位素质量: 344.26277729
• SMILES: N1(CCc2ccc(F)cc2)CCC(CN(CC2CC=CCC2)C)CC1
• Canonical SMILES: CN(CC1CCC=CC1)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H33FN2/c1-24(17-20-5-3-2-4-6-20)18-21-12-15-25(16-13-21)14-11-19-7-9-22(23)10-8-19/h2-3,7-10,20-21H,4-6,11-18H2,1H3
• InChIKey: MHQJBGLWYMNCRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1982553
• LogD (pH = 7.4): -0.41570857
• Log P: 4.5857744
• 摩尔折射率: 106.7028 cm^3
• 极化性: 40.74064 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.91
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7