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

• ChemBase编号: 514996
• 分子式: C19H31FN2
• 平均质量: 306.4612432
• 单一同位素质量: 306.24712722
• SMILES: N1(CC(CN(CC(C)C)C)CCC1)CCc1ccc(F)cc1
• Canonical SMILES: CC(CN(CC1CCCN(C1)CCc1ccc(cc1)F)C)C
• InChI: InChI=1S/C19H31FN2/c1-16(2)13-21(3)14-18-5-4-11-22(15-18)12-10-17-6-8-19(20)9-7-17/h6-9,16,18H,4-5,10-15H2,1-3H3
• InChIKey: SRJAZASKSMMDBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.6060295
• LogD (pH = 7.4): 0.48432773
• Log P: 4.1192727
• 摩尔折射率: 93.4866 cm^3
• 极化性: 36.17816 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: 4.22
• LOG S: -2.7
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6