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

• ChemBase编号: 314915
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C23H30N4O/c1-16-20-14-18-6-5-7-19(18)15-21(20)25-23(24-16)27-12-8-17(9-13-27)22(28)26-10-3-2-4-11-26/h14-15,17H,2-13H2,1H3
• InChIKey: UXCYGKRZUPAGHC-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}-4-(piperidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-4-(piperidine-1-carbonyl)piperidine
• 别名: 4-methyl-2-[4-(1-piperidinylcarbonyl)-1-piperidinyl]-7,8-dihydro-6H-cyclopenta[g]quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7446566
• LogD (pH = 7.4): 3.9122047
• Log P: 3.9148345
• 摩尔折射率: 112.7873 cm^3
• 极化性: 43.602703 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2