N-[(3-methoxyphenyl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 499035
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(c(CN2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H31N5O2/c1-32-23-9-2-6-21(16-23)17-28-24(31)11-10-20-7-3-14-29(18-20)19-22-8-4-15-30(22)25-26-12-5-13-27-25/h2,4-6,8-9,12-13,15-16,20H,3,7,10-11,14,17-19H2,1H3,(H,28,31)
• InChIKey: HYBLEOCWJQADML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3-methoxybenzyl)-3-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.646473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49006808
• LogD (pH = 7.4): 2.2497845
• Log P: 3.319208
• 摩尔折射率: 136.1166 cm^3
• 极化性: 48.384842 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.4
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8