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

• ChemBase编号: 400701
• 分子式: C26H33FN4
• 平均质量: 420.5654232
• 单一同位素质量: 420.2689253
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(Cc1nccn1c1cccc(c1)C)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN4/c1-21-5-3-7-25(17-21)31-16-13-28-26(31)20-29(2)18-23-6-4-14-30(19-23)15-12-22-8-10-24(27)11-9-22/h3,5,7-11,13,16-17,23H,4,6,12,14-15,18-20H2,1-2H3
• InChIKey: YNICGQXXLHDTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.66523856
• LogD (pH = 7.4): 2.731014
• Log P: 4.949195
• 摩尔折射率: 136.6716 cm^3
• 极化性: 49.11124 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.63
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8