[(1-cyclohexylpiperidin-3-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 631010
• 分子式: C28H37N5
• 平均质量: 443.62688
• 单一同位素质量: 443.30489621
• SMILES: n1(c(CN(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)ccc1)c1ncccc1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccn1c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C28H37N5/c1-2-11-26(12-3-1)32-17-7-10-25(22-32)21-31(20-24-9-6-15-29-19-24)23-27-13-8-18-33(27)28-14-4-5-16-30-28/h4-6,8-9,13-16,18-19,25-26H,1-3,7,10-12,17,20-23H2
• InChIKey: PIUWYLSUBZHTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl]({[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl]({[1-(pyridin-2-yl)pyrrol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3-pyridinylmethyl)-N-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.045479555
• LogD (pH = 7.4): 1.7892964
• Log P: 5.0079823
• 摩尔折射率: 146.0274 cm^3
• 极化性: 52.858124 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8