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

• ChemBase编号: 366400
• 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(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C25H30N4OS/c1-16(13-21-7-4-12-31-21)26-24(30)18-8-10-29(11-9-18)25-27-17(2)22-14-19-5-3-6-20(19)15-23(22)28-25/h4,7,12,14-16,18H,3,5-6,8-11,13H2,1-2H3,(H,26,30)
• InChIKey: HLQMTPLSCKQVMS-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)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-[1-methyl-2-(2-thienyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.37415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0132055
• LogD (pH = 7.4): 5.180753
• Log P: 5.183383
• 摩尔折射率: 126.5353 cm^3
• 极化性: 48.884453 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: 4.33
• LOG S: -7.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5