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

• ChemBase编号: 617363
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: n1(c2nccs2)c(CN2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)ccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C24H30N4O2S/c1-18-15-21(30-2)8-9-22(18)26-23(29)10-7-19-5-3-12-27(16-19)17-20-6-4-13-28(20)24-25-11-14-31-24/h4,6,8-9,11,13-15,19H,3,5,7,10,12,16-17H2,1-2H3,(H,26,29)
• InChIKey: AKTQOZMXYXOHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-(1-{[1-(1,3-thiazol-2-yl)-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): 1.9930382
• LogD (pH = 7.4): 3.764764
• Log P: 4.7134914
• 摩尔折射率: 136.175 cm^3
• 极化性: 47.85763 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: 3.63
• LOG S: -5.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7