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

• ChemBase编号: 776918
• 分子式: C27H36N6
• 平均质量: 444.61494
• 单一同位素质量: 444.30014518
• SMILES: n1(c(CN(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)ccc1)c1ncccn1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)CN(Cc1cccn1c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C27H36N6/c1-2-10-25(11-3-1)32-16-5-9-24(21-32)20-31(19-23-8-4-13-28-18-23)22-26-12-6-17-33(26)27-29-14-7-15-30-27/h4,6-8,12-15,17-18,24-25H,1-3,5,9-11,16,19-22H2
• InChIKey: CNSCZJZSQVQGGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54282254
• LogD (pH = 7.4): 1.1784203
• Log P: 4.3864727
• 摩尔折射率: 144.4811 cm^3
• 极化性: 51.95063 Å^3
• 极化表面积: 50.08 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: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.53
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8