1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 347513
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1c(CN2CCCCC2)cccc1)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c26-22(23-19-14-17-8-3-5-11-21(17)27-16-19)24-20-10-4-2-9-18(20)15-25-12-6-1-7-13-25/h2-5,8-11,19H,1,6-7,12-16H2,(H2,23,24,26)
• InChIKey: GWQZWNMSZQKZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.076326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83858687
• LogD (pH = 7.4): 2.602792
• Log P: 3.6365547
• 摩尔折射率: 108.7111 cm^3
• 极化性: 41.413586 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.96
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4