3-[3-(3-hydroxypiperidin-1-yl)propyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 604677
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)NCCCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCCNC(=O)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C21H28N4O3/c26-18-8-5-13-25(15-18)14-6-12-23-21(27)24-19-9-1-2-10-20(19)28-16-17-7-3-4-11-22-17/h1-4,7,9-11,18,26H,5-6,8,12-16H2,(H2,23,24,27)
• InChIKey: VIKYFSLWEZOLIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-hydroxypiperidin-1-yl)propyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[3-(3-hydroxypiperidin-1-yl)propyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[3-(3-hydroxypiperidin-1-yl)propyl]-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.982809
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6634014
• LogD (pH = 7.4): 0.04274848
• Log P: 1.3857548
• 摩尔折射率: 109.2791 cm^3
• 极化性: 41.863884 Å^3
• 极化表面积: 86.72 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: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -1.86
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 8