({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase编号: 315896
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(ncc(cn1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C27H33FN4O/c1-31(19-23-16-29-27(30-17-23)24-7-11-26(33-2)12-8-24)18-22-4-3-14-32(20-22)15-13-21-5-9-25(28)10-6-21/h5-12,16-17,22H,3-4,13-15,18-20H2,1-2H3
• InChIKey: POUFIBXGLVZLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC传统名: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})methylamine
• 别名: ({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl){[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21748848
• LogD (pH = 7.4): 2.4477556
• Log P: 4.7888355
• 摩尔折射率: 142.8936 cm^3
• 极化性: 51.24493 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.41
• LOG S: -4.15
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8