1-[4-methyl-3-(propan-2-yl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 517513
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(Nc1cc(c(cc1)C)C(C)C)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(C)C)C)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C22H30N4O/c1-16(2)21-12-19(9-8-17(21)3)24-22(27)25-20-7-5-11-26(15-20)14-18-6-4-10-23-13-18/h4,6,8-10,12-13,16,20H,5,7,11,14-15H2,1-3H3,(H2,24,25,27)
• InChIKey: WMLARVYPYUFQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-3-(propan-2-yl)phenyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 1-(3-isopropyl-4-methylphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• 别名: N-(3-isopropyl-4-methylphenyl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.92434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8485788
• LogD (pH = 7.4): 3.4903753
• Log P: 3.850527
• 摩尔折射率: 111.4124 cm^3
• 极化性: 42.26088 Å^3
• 极化表面积: 57.26 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: 3.54
• LOG S: -3.6
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5