1-(6-fluoro-4-methylquinazolin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 352071
• 分子式: C23H26FN5OS
• 平均质量: 439.5488432
• 单一同位素质量: 439.1842097
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)NCc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H26FN5OS/c1-14-17-12-16(24)6-7-18(17)28-23(26-14)29-10-8-15(9-11-29)22(30)25-13-21-27-19-4-2-3-5-20(19)31-21/h6-7,12,15H,2-5,8-11,13H2,1H3,(H,25,30)
• InChIKey: RAYMZMGXTMMOPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-fluoro-4-methylquinazolin-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(6-fluoro-4-methyl-2-quinazolinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.38
• LOG S: -7.13
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 119.2283 cm^3
• 极化性: 45.83115 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.339371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8847423
• LogD (pH = 7.4): 3.8907728
• Log P: 3.8908505