1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-(3-methylphenoxy)phenyl]urea

• ChemBase编号: 481477
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1c(Oc2cc(ccc2)C)cccc1)NCCN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CCNC(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C22H29N3O3/c1-17-5-4-6-19(15-17)28-21-8-3-2-7-20(21)24-22(27)23-11-14-25-12-9-18(16-26)10-13-25/h2-8,15,18,26H,9-14,16H2,1H3,(H2,23,24,27)
• InChIKey: BSVHJUGGXGALEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-(3-methylphenoxy)phenyl]urea
• IUPAC传统名: 1-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-3-[2-(3-methylphenoxy)phenyl]urea
• 别名: N-{2-[4-(hydroxymethyl)piperidin-1-yl]ethyl}-N'-[2-(3-methylphenoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.873943
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.43045783
• LogD (pH = 7.4): 2.1961932
• Log P: 2.9121
• 摩尔折射率: 112.3378 cm^3
• 极化性: 42.74333 Å^3
• 极化表面积: 73.83 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: 4
• 质子供体: 3
• Log P: 3.78
• LOG S: -5.22
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7