1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-3-phenylpiperidine

• ChemBase编号: 323157
• 分子式: C29H34N4O
• 平均质量: 454.60646
• 单一同位素质量: 454.27326173
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CC(c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C29H34N4O/c1-20-26-17-23-9-5-10-24(23)18-27(26)31-29(30-20)32-15-12-22(13-16-32)28(34)33-14-6-11-25(19-33)21-7-3-2-4-8-21/h2-4,7-8,17-18,22,25H,5-6,9-16,19H2,1H3
• InChIKey: JLRAKRFDUKYCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-3-phenylpiperidine
• IUPAC传统名: 1-(1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carbonyl)-3-phenylpiperidine
• 别名: 4-methyl-2-{4-[(3-phenyl-1-piperidinyl)carbonyl]-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): 5.2434335
• LogD (pH = 7.4): 5.4109817
• Log P: 5.4136114
• 摩尔折射率: 137.3539 cm^3
• 极化性: 53.222404 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.9
• LOG S: -7.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3