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

• ChemBase编号: 452688
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCc1cccs1
• InChI: InChI=1S/C23H26N4OS/c1-15-20-12-17-4-2-5-18(17)13-21(20)26-23(25-15)27-9-7-16(8-10-27)22(28)24-14-19-6-3-11-29-19/h3,6,11-13,16H,2,4-5,7-10,14H2,1H3,(H,24,28)
• InChIKey: LNTDEKFRAVJMBL-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-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-thienylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.168889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3079696
• LogD (pH = 7.4): 4.4755173
• Log P: 4.4781466
• 摩尔折射率: 117.2511 cm^3
• 极化性: 45.197926 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -7.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4