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

• ChemBase编号: 600670
• 分子式: C22H32FN5
• 平均质量: 385.5213832
• 单一同位素质量: 385.26417427
• SMILES: n1(c(nnc1C1CCN(Cc2cc(F)ccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C22H32FN5/c1-26-21(17-27-11-4-2-3-5-12-27)24-25-22(26)19-9-13-28(14-10-19)16-18-7-6-8-20(23)15-18/h6-8,15,19H,2-5,9-14,16-17H2,1H3
• InChIKey: NMXOPCAZZYTBJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5411447
• LogD (pH = 7.4): 1.8247772
• Log P: 2.9043639
• 摩尔折射率: 113.7344 cm^3
• 极化性: 42.720222 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.02
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5