({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 693133
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN4O/c1-29(20-26-28-14-18-31(26)24-7-9-25(32-2)10-8-24)19-22-12-16-30(17-13-22)15-11-21-3-5-23(27)6-4-21/h3-10,14,18,22H,11-13,15-17,19-20H2,1-2H3
• InChIKey: CXXGYTHJCVQCHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1599979
• LogD (pH = 7.4): 1.9581931
• Log P: 4.2365456
• 摩尔折射率: 138.1924 cm^3
• 极化性: 49.843098 Å^3
• 极化表面积: 33.53 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: 4.5
• LOG S: -3.84
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8