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

• ChemBase编号: 573202
• 分子式: C20H31FN2
• 平均质量: 318.4719432
• 单一同位素质量: 318.24712722
• SMILES: N1(CCc2cc(F)ccc2)CCC(CN(CC=C(C)C)C)CC1
• Canonical SMILES: CN(CC1CCN(CC1)CCc1cccc(c1)F)CC=C(C)C
• InChI: InChI=1S/C20H31FN2/c1-17(2)7-11-22(3)16-19-9-13-23(14-10-19)12-8-18-5-4-6-20(21)15-18/h4-7,15,19H,8-14,16H2,1-3H3
• InChIKey: KCWIMVLJIFIBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbut-2-en-1-yl)amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)(3-methylbut-2-en-1-yl)amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(3-methyl-2-buten-1-yl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.321637
• LogD (pH = 7.4): 0.50927114
• Log P: 4.1946588
• 摩尔折射率: 98.9594 cm^3
• 极化性: 37.786556 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: 4.47
• LOG S: -3.44
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7