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

• ChemBase编号: 604019
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C25H33N5/c1-21-6-3-4-8-24(21)19-29-13-9-22(10-14-29)17-30(18-23-7-5-11-26-16-23)20-25-27-12-15-28(25)2/h3-8,11-12,15-16,22H,9-10,13-14,17-20H2,1-2H3
• InChIKey: UBOJEIIMZPEIOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3713526
• LogD (pH = 7.4): 1.1366473
• Log P: 3.325117
• 摩尔折射率: 124.1578 cm^3
• 极化性: 47.891342 Å^3
• 极化表面积: 37.19 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.49
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8