1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 358205
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: o1c(cc2c1ccc(NC(=O)NCCN1CC(CO)CCC1)c2)C
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H25N3O3/c1-13-9-15-10-16(4-5-17(15)24-13)20-18(23)19-6-8-21-7-2-3-14(11-21)12-22/h4-5,9-10,14,22H,2-3,6-8,11-12H2,1H3,(H2,19,20,23)
• InChIKey: FHPIXTOQCHQMTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 1-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.303564
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3622937
• LogD (pH = 7.4): 0.41164595
• Log P: 1.298633
• 摩尔折射率: 94.9478 cm^3
• 极化性: 36.78801 Å^3
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 5