N-(4-methoxy-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 523064
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C24H34N4O2S/c1-18-14-20(30-2)8-9-22(18)26-23(29)10-7-19-6-5-11-27(16-19)17-21-15-25-24(31-21)28-12-3-4-13-28/h8-9,14-15,19H,3-7,10-13,16-17H2,1-2H3,(H,26,29)
• InChIKey: BYXSLXQDJZYTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7574981
• LogD (pH = 7.4): 3.5290525
• Log P: 4.478253
• 摩尔折射率: 128.2988 cm^3
• 极化性: 48.31871 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.75
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7