3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine

• ChemBase编号: 856746
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C21H27FN4O/c1-15-24-20-8-10-23-9-7-19(20)21(25-15)26-11-3-4-16(13-26)14-27-18-6-2-5-17(22)12-18/h2,5-6,12,16,23H,3-4,7-11,13-14H2,1H3
• InChIKey: CRUNGZHFCHKLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidine
• 别名: 4-{3-[(3-fluorophenoxy)methyl]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): 0.18088336
• LogD (pH = 7.4): 1.4160666
• Log P: 3.5418172
• 摩尔折射率: 105.7434 cm^3
• 极化性: 39.69593 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.13
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4