1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

• ChemBase编号: 387592
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H23ClN4O2/c1-26-18-7-6-15(10-17(18)20)22-19(25)23-16-5-3-9-24(13-16)12-14-4-2-8-21-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H2,22,23,25)
• InChIKey: SGVYLRBYERRPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea
• 别名: N-(3-chloro-4-methoxyphenyl)-N'-[1-(pyridin-3-ylmethyl)piperidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.833186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5433702
• LogD (pH = 7.4): 2.1823268
• Log P: 2.5384698
• 摩尔折射率: 103.4484 cm^3
• 极化性: 39.4552 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -2.67
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5