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

• ChemBase编号: 569110
• 分子式: C26H35N5O2
• 平均质量: 449.5884
• 单一同位素质量: 449.27907539
• SMILES: n1(c(CN(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H35N5O2/c1-32-18-17-30(21-24-8-5-14-31(24)26-27-12-6-13-28-26)19-22-10-15-29(16-11-22)20-23-7-3-4-9-25(23)33-2/h3-9,12-14,22H,10-11,15-21H2,1-2H3
• InChIKey: VVNHNMCAWOAHBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.398669
• LogD (pH = 7.4): 0.83205724
• Log P: 3.5586712
• 摩尔折射率: 143.2293 cm^3
• 极化性: 51.243732 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.97
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 9