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

• ChemBase编号: 346247
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCCc1ccccc1
• InChI: InChI=1S/C26H30N4O/c1-18-23-16-21-8-5-9-22(21)17-24(23)29-26(28-18)30-14-11-20(12-15-30)25(31)27-13-10-19-6-3-2-4-7-19/h2-4,6-7,16-17,20H,5,8-15H2,1H3,(H,27,31)
• InChIKey: BDKZMHOQOZSMFV-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-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 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
• Acid pKa: 15.62192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.683749
• LogD (pH = 7.4): 4.851297
• Log P: 4.8539267
• 摩尔折射率: 125.1162 cm^3
• 极化性: 48.42307 Å^3

Provided by Chembridge

• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.38
• LOG S: -7.52