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

• ChemBase编号: 518493
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1cnccc1)CN1CCOCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)CCCc1cccnc1)CN1CCOCC1
• InChI: InChI=1S/C21H32N6O/c1-25-20(17-27-12-14-28-15-13-27)23-24-21(25)19-6-10-26(11-7-19)9-3-5-18-4-2-8-22-16-18/h2,4,8,16,19H,3,5-7,9-15,17H2,1H3
• InChIKey: PFFADJMAUCDWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[3-(pyridin-3-yl)propyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({4-methyl-5-[1-(3-pyridin-3-ylpropyl)piperidin-4-yl]-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): -2.6812644
• LogD (pH = 7.4): -0.8867538
• Log P: 0.7637841
• 摩尔折射率: 113.0486 cm^3
• 极化性: 42.790756 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -0.7
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7