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

• ChemBase编号: 402622
• 分子式: C25H30FN3
• 平均质量: 391.5242032
• 单一同位素质量: 391.2423762
• SMILES: n1c2c(ccc1CN(CC1CN(CCc3ccc(F)cc3)CCC1)C)cccc2
• Canonical SMILES: CN(Cc1ccc2c(n1)cccc2)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H30FN3/c1-28(19-24-13-10-22-6-2-3-7-25(22)27-24)17-21-5-4-15-29(18-21)16-14-20-8-11-23(26)12-9-20/h2-3,6-13,21H,4-5,14-19H2,1H3
• InChIKey: RGYQWQPYKSRBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.045124892
• LogD (pH = 7.4): 2.5408034
• Log P: 4.838569
• 摩尔折射率: 117.7541 cm^3
• 极化性: 46.911243 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7