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

• ChemBase编号: 539558
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N(CC2OCCCC2)C)CC1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C25H34N4O2/c1-17-22-14-19-6-5-7-20(19)15-23(22)27-25(26-17)29-11-9-18(10-12-29)24(30)28(2)16-21-8-3-4-13-31-21/h14-15,18,21H,3-13,16H2,1-2H3
• InChIKey: HOVGDNFZAOLDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-methyl-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-methyl-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7574484
• LogD (pH = 7.4): 3.9249964
• Log P: 3.927626
• 摩尔折射率: 123.501 cm^3
• 极化性: 47.970158 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -6.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4