N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 667503
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCC2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C24H28N4O4S/c1-16-20-8-7-19(33(2,29)30)13-21(20)27-24(26-16)28-11-9-17(10-12-28)25-14-18-15-31-22-5-3-4-6-23(22)32-18/h3-8,13,17-18,25H,9-12,14-15H2,1-2H3
• InChIKey: TYSBOPAKJUITSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.93907094
• LogD (pH = 7.4): 0.29413632
• Log P: 2.2019498
• 摩尔折射率: 126.6432 cm^3
• 极化性: 50.6842 Å^3
• 极化表面积: 93.65 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: 7
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.06
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4