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

• ChemBase编号: 716547
• 分子式: C22H33FN2
• 平均质量: 344.5092232
• 单一同位素质量: 344.26277729
• SMILES: N1(CCc2c(F)cccc2)CCC(CN(CC2CC=CCC2)C)CC1
• Canonical SMILES: CN(CC1CCC=CC1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C22H33FN2/c1-24(17-19-7-3-2-4-8-19)18-20-11-14-25(15-12-20)16-13-21-9-5-6-10-22(21)23/h2-3,5-6,9-10,19-20H,4,7-8,11-18H2,1H3
• InChIKey: NQTLBBDMWXJRJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclohex-3-en-1-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: (cyclohex-3-en-1-ylmethyl)({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (3-cyclohexen-1-ylmethyl)({1-[2-(2-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): -1.9955952
• LogD (pH = 7.4): -0.027513571
• Log P: 4.5857744
• 摩尔折射率: 106.7028 cm^3
• 极化性: 40.74244 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: -3.75
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7