4-(3-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 467078
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C20H26N4O/c1-15-3-2-4-17(13-15)25-16-7-11-24(12-8-16)20-18-5-9-21-10-6-19(18)22-14-23-20/h2-4,13-14,16,21H,5-12H2,1H3
• InChIKey: GJBAKNSJACJROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-(3-methylphenoxy)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-[4-(3-methylphenoxy)piperidin-1-yl]-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): -0.34672526
• LogD (pH = 7.4): 0.75621796
• Log P: 2.8345914
• 摩尔折射率: 101.2246 cm^3
• 极化性: 38.197697 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: 2.33
• LOG S: -2.65
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3