4-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

• ChemBase编号: 594292
• 分子式: C18H25FN6O
• 平均质量: 360.4291032
• 单一同位素质量: 360.20738767
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2c(F)cncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)CN1CCOCC1
• InChI: InChI=1S/C18H25FN6O/c1-23-17(13-24-7-9-26-10-8-24)21-22-18(23)14-3-2-6-25(12-14)16-4-5-20-11-15(16)19/h4-5,11,14H,2-3,6-10,12-13H2,1H3
• InChIKey: BDEOHNMMMVAYFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)morpholine
• 别名: 4-({5-[1-(3-fluoropyridin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2557784
• LogD (pH = 7.4): 0.46034485
• Log P: 0.4958107
• 摩尔折射率: 99.6409 cm^3
• 极化性: 36.66194 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 1.0
• LOG S: -1.67
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4