1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 772708
• 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)NCC1CN(Cc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(NC(=O)NCC1CCCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H31N3O/c1-14(2)21-19(23)20-11-18-6-5-9-22(13-18)12-17-8-7-15(3)16(4)10-17/h7-8,10,14,18H,5-6,9,11-13H2,1-4H3,(H2,20,21,23)
• InChIKey: WJWBWCJGZFVDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methyl)-3-isopropylurea
• 别名: N-{[1-(3,4-dimethylbenzyl)piperidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.394639
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.062942855
• LogD (pH = 7.4): 1.5312065
• Log P: 3.1371808
• 摩尔折射率: 96.9687 cm^3
• 极化性: 37.26335 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: 3.04
• LOG S: -4.11
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5