1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)azepane

• ChemBase编号: 738414
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O/c30-25(29-15-6-1-2-7-16-29)20-13-17-28(18-14-20)24-21-11-8-12-22(21)26-23(27-24)19-9-4-3-5-10-19/h3-5,9-10,20H,1-2,6-8,11-18H2
• InChIKey: ZEQNHZAFUXHDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)azepane
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)azepane
• 别名: 4-[4-(1-azepanylcarbonyl)-1-piperidinyl]-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.66289
• LogD (pH = 7.4): 5.0506115
• Log P: 5.0587263
• 摩尔折射率: 132.0734 cm^3
• 极化性: 46.446068 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: 4.12
• LOG S: -5.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3