1-(2,6-dimethylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea

• ChemBase编号: 401382
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: C(=O)(Nc1c(cccc1C)C)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H32N4O/c1-15-6-4-7-16(2)19(15)22-20(25)21-17-8-5-11-24(14-17)18-9-12-23(3)13-10-18/h4,6-7,17-18H,5,8-14H2,1-3H3,(H2,21,22,25)
• InChIKey: ZBSOQJRBOUMJQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-(2,6-dimethylphenyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]urea
• 别名: N-(2,6-dimethylphenyl)-N'-(1'-methyl-1,4'-bipiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 13.944113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1601403
• LogD (pH = 7.4): 0.49689764
• Log P: 2.6389446
• 摩尔折射率: 105.2582 cm^3
• 极化性: 39.890446 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 3