[(2-butyl-1H-imidazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 852917
• 分子式: C28H39N5
• 平均质量: 445.64276
• 单一同位素质量: 445.32054627
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H39N5/c1-3-4-11-28-30-18-27(31-28)22-33(20-25-9-7-14-29-17-25)19-24-12-15-32(16-13-24)21-26-10-6-5-8-23(26)2/h5-10,14,17-18,24H,3-4,11-13,15-16,19-22H2,1-2H3,(H,30,31)
• InChIKey: CVGSLMUBHMLVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl]({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.286557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3463381
• LogD (pH = 7.4): 2.446612
• Log P: 4.8224845
• 摩尔折射率: 137.6815 cm^3
• 极化性: 53.43171 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.85
• LOG S: -4.14
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9