1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 412541
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(C(=O)N(Cc2sccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1cccs1)C)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C22H26N4O3S2/c1-15-19-7-6-18(31(3,28)29)13-20(19)24-22(23-15)26-10-8-16(9-11-26)21(27)25(2)14-17-5-4-12-30-17/h4-7,12-13,16H,8-11,14H2,1-3H3
• InChIKey: JAEXYKAKJGCBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5343037
• LogD (pH = 7.4): 2.534444
• Log P: 2.5344458
• 摩尔折射率: 123.2702 cm^3
• 极化性: 48.40064 Å^3
• 极化表面积: 83.47 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.5
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4