4-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 676622
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)Oc2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C20H25FN4O/c1-14-23-18-7-11-22-10-6-16(18)20(24-14)25-12-8-15(9-13-25)26-19-5-3-2-4-17(19)21/h2-5,15,22H,6-13H2,1H3
• InChIKey: IDUBQZPVJBTFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 4-(2-fluorophenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-[4-(2-fluorophenoxy)piperidin-1-yl]-2-methyl-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): -0.2929963
• LogD (pH = 7.4): 0.9424184
• Log P: 3.0682151
• 摩尔折射率: 101.0242 cm^3
• 极化性: 37.858006 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: 2.15
• LOG S: -2.63
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3