4-methoxy-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 677031
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-25-16-9-13-24(14-10-16)20-17-7-11-21-12-8-18(17)22-19(23-20)15-5-3-2-4-6-15/h2-6,16,21H,7-14H2,1H3
• InChIKey: AZHIQTLHABFSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-methoxy-1-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-(4-methoxypiperidin-1-yl)-2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24837996
• LogD (pH = 7.4): 0.93681777
• Log P: 3.0468748
• 摩尔折射率: 112.0858 cm^3
• 极化性: 38.977493 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.06
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3