1-(oxan-4-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 724970
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NC1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(19-16-8-12-23-13-9-16)20-17-7-3-2-6-15(17)14-21-10-4-1-5-11-21/h2-3,6-7,16H,1,4-5,8-14H2,(H2,19,20,22)
• InChIKey: QAGICTTYJLSACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-(oxan-4-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[2-(piperidin-1-ylmethyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.090571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9439518
• LogD (pH = 7.4): 0.820251
• Log P: 1.8540357
• 摩尔折射率: 93.6546 cm^3
• 极化性: 35.51451 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.06
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4