N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 317515
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(CC1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC2CCN(CC2)c2nc(C)c3c(n2)cc(cc3)S(=O)(=O)C)ccc1OC
• InChI: InChI=1S/C25H32N4O4S/c1-17-21-7-6-20(34(4,30)31)16-22(21)28-25(27-17)29-13-10-19(11-14-29)26-12-9-18-5-8-23(32-2)24(15-18)33-3/h5-8,15-16,19,26H,9-14H2,1-4H3
• InChIKey: XJKQJNCEDKEBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-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): -0.6989426
• LogD (pH = 7.4): -0.07603502
• Log P: 2.5251212
• 摩尔折射率: 134.2206 cm^3
• 极化性: 53.17439 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.96
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 5