({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 784246
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: n1(c(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)ccc1)c1ncccn1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(Cc1cccn1c1ncccn1)CC(C)C
• InChI: InChI=1S/C27H37N5O/c1-22(2)18-31(21-25-9-6-15-32(25)27-28-13-7-14-29-27)19-23-11-16-30(17-12-23)20-24-8-4-5-10-26(24)33-3/h4-10,13-15,22-23H,11-12,16-21H2,1-3H3
• InChIKey: JGAHWUWEEIUFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl){[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: ({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)(2-methylpropyl){[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-methyl-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6123335
• LogD (pH = 7.4): 0.8025985
• Log P: 4.84995
• 摩尔折射率: 145.93 cm^3
• 极化性: 52.41363 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.6
• LOG S: -2.74
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 8