3-tert-butyl-1-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)urea

• ChemBase编号: 760894
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(NC(C)(C)C)NCC1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(NC(C)(C)C)NCC1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H31N3O/c1-15-6-5-7-17(12-15)14-22-10-8-16(9-11-22)13-20-18(23)21-19(2,3)4/h5-7,12,16H,8-11,13-14H2,1-4H3,(H2,20,21,23)
• InChIKey: KWRJIRIIVVJQEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)urea
• IUPAC传统名: 3-tert-butyl-1-({1-[(3-methylphenyl)methyl]piperidin-4-yl}methyl)urea
• 别名: N-(tert-butyl)-N'-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.294779
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.4011307
• LogD (pH = 7.4): 1.123209
• Log P: 2.8627794
• 摩尔折射率: 96.6645 cm^3
• 极化性: 37.342308 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5