3-[(3-methyloxetan-3-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

• ChemBase编号: 393632
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(Cc2cc(NC(=O)NCC3(COC3)C)ccc2)C(C)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1C)NCC1(C)COC1
• InChI: InChI=1S/C19H29N3O2/c1-15-6-3-4-9-22(15)11-16-7-5-8-17(10-16)21-18(23)20-12-19(2)13-24-14-19/h5,7-8,10,15H,3-4,6,9,11-14H2,1-2H3,(H2,20,21,23)
• InChIKey: JUMWHNGBJIEJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-{3-[(2-methylpiperidin-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.497644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.67032737
• LogD (pH = 7.4): 0.921873
• Log P: 2.53189
• 摩尔折射率: 97.7795 cm^3
• 极化性: 37.356083 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5