1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 512860
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCCc1cccs1
• InChI: InChI=1S/C24H28N4OS/c1-16-21-14-18-4-2-5-19(18)15-22(21)27-24(26-16)28-11-8-17(9-12-28)23(29)25-10-7-20-6-3-13-30-20/h3,6,13-15,17H,2,4-5,7-12H2,1H3,(H,25,29)
• InChIKey: FUZUFUJXBOCSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[2-(thiophen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[2-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.43634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5966306
• LogD (pH = 7.4): 4.7641783
• Log P: 4.766808
• 摩尔折射率: 122.1165 cm^3
• 极化性: 47.041237 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -7.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5