3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 546054
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCO)Nc1cc(CN2CCCCC2)ccc1
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)CN1CCCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H29N3O2S/c1-17-8-9-20(27-17)16-24(12-13-25)21(26)22-19-7-5-6-18(14-19)15-23-10-3-2-4-11-23/h5-9,14,25H,2-4,10-13,15-16H2,1H3,(H,22,26)
• InChIKey: SDFFETYSICEIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-(2-hydroxyethyl)-3-[(5-methylthiophen-2-yl)methyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(2-hydroxyethyl)-N-[(5-methyl-2-thienyl)methyl]-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.287181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6680963
• LogD (pH = 7.4): 2.3663647
• Log P: 3.709639
• 摩尔折射率: 112.9269 cm^3
• 极化性: 42.493084 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.51
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7