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

• ChemBase编号: 358224
• 分子式: C25H30N4OS
• 平均质量: 434.5969
• 单一同位素质量: 434.2140326
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NC(c2sccc2)CC)CC1
• Canonical SMILES: CCC(c1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C25H30N4OS/c1-3-21(23-8-5-13-31-23)27-24(30)17-9-11-29(12-10-17)25-26-16(2)20-14-18-6-4-7-19(18)15-22(20)28-25/h5,8,13-15,17,21H,3-4,6-7,9-12H2,1-2H3,(H,27,30)
• InChIKey: PWLWVBAGCFPAAX-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-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[1-(thiophen-2-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[1-(2-thienyl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.89531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.247067
• LogD (pH = 7.4): 5.414614
• Log P: 5.417244
• 摩尔折射率: 126.1939 cm^3
• 极化性: 48.884 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.73
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4