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

• ChemBase编号: 654357
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n1c(c[nH]c1C)CN(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1[nH]cc(n1)CN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H33N5/c1-20-6-3-4-8-24(20)18-29-12-9-22(10-13-29)16-30(17-23-7-5-11-26-14-23)19-25-15-27-21(2)28-25/h3-8,11,14-15,22H,9-10,12-13,16-19H2,1-2H3,(H,27,28)
• InChIKey: OFXWSXNJSRKGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9331404
• LogD (pH = 7.4): 0.83770245
• Log P: 3.2328112
• 摩尔折射率: 123.8526 cm^3
• 极化性: 47.894135 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 3.26
• LOG S: -2.93
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8