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

• ChemBase编号: 606292
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)n1ccnc1CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37N5/c1-23-6-4-10-27(18-23)33-17-14-30-28(33)22-31(21-25-7-5-13-29-19-25)20-24-11-15-32(16-12-24)26-8-2-3-9-26/h4-7,10,13-14,17-19,24,26H,2-3,8-9,11-12,15-16,20-22H2,1H3
• InChIKey: VCZVZPXKFIELPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl]({[1-(3-methylphenyl)imidazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-{[1-(3-methylphenyl)-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): -0.30113703
• LogD (pH = 7.4): 1.7444944
• Log P: 4.613304
• 摩尔折射率: 146.0553 cm^3
• 极化性: 53.476326 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: 4.37
• LOG S: -3.46
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8