N-[2-(3-methoxyphenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 678795
• 分子式: C26H30N4O4S
• 平均质量: 494.6058
• 单一同位素质量: 494.19877646
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CSc2ncccn2)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C26H30N4O4S/c1-29(25(32)23-8-4-15-34-23)22(17-19-6-3-7-21(16-19)33-2)20-9-13-30(14-10-20)24(31)18-35-26-27-11-5-12-28-26/h3-8,11-12,15-16,20,22H,9-10,13-14,17-18H2,1-2H3
• InChIKey: LGTOPOWUJMFNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(pyrimidin-2-ylsulfanyl)acetyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(2-pyrimidinylthio)acetyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 18.73336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7076855
• LogD (pH = 7.4): 2.7077491
• Log P: 2.70775
• 摩尔折射率: 136.3777 cm^3
• 极化性: 51.94466 Å^3
• 极化表面积: 88.77 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: 0
• Log P: 1.66
• LOG S: -4.31
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8