N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 440579
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1(c(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)ccc1)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H32N4O2/c1-20-17-23(32-2)11-12-24(20)28-26(31)13-10-21-7-5-15-29(18-21)19-22-8-6-16-30(22)25-9-3-4-14-27-25/h3-4,6,8-9,11-12,14,16-17,21H,5,7,10,13,15,18-19H2,1-2H3,(H,28,31)
• InChIKey: PUUMMVDSEUNQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.789918
• LogD (pH = 7.4): 3.5237706
• Log P: 4.747234
• 摩尔折射率: 139.6499 cm^3
• 极化性: 49.18901 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7