3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 762773
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c(c(N3CCCC3)ccc2)C)CC1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N4O3S/c1-14-16(6-5-7-17(14)21-10-3-4-11-21)20-18(23)19-15-8-12-22(13-9-15)26(2,24)25/h5-7,15H,3-4,8-13H2,1-2H3,(H2,19,20,23)
• InChIKey: WGLGHTGOJSVWHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.640596
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.822135
• LogD (pH = 7.4): 0.87635154
• Log P: 0.8770887
• 摩尔折射率: 104.8285 cm^3
• 极化性: 39.70834 Å^3
• 极化表面积: 81.75 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: 2.21
• LOG S: -3.86
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3