N-[(2,3-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 587621
• 分子式: C22H24F2N4O
• 平均质量: 398.4489664
• 单一同位素质量: 398.19181785
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCC(NCc2c(c(F)ccc2)F)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H24F2N4O/c1-14-18-7-6-17(29-2)12-20(18)27-22(26-14)28-10-8-16(9-11-28)25-13-15-4-3-5-19(23)21(15)24/h3-7,12,16,25H,8-11,13H2,1-2H3
• InChIKey: SWUYTXBWTVMTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,3-difluorophenyl)methyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,3-difluorobenzyl)-1-(7-methoxy-4-methyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6977489
• LogD (pH = 7.4): 2.447089
• Log P: 3.8392265
• 摩尔折射率: 109.4316 cm^3
• 极化性: 42.203686 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 4.46
• LOG S: -5.57
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4