1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 734979
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)CC)CC1)CN1CCCCCC1)C
• Canonical SMILES: CCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H31N5O/c1-3-17(24)23-12-8-15(9-13-23)18-20-19-16(21(18)2)14-22-10-6-4-5-7-11-22/h15H,3-14H2,1-2H3
• InChIKey: HOYKCBCHNDNDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-{[4-methyl-5-(1-propionylpiperidin-4-yl)-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): -0.9015783
• LogD (pH = 7.4): 0.6782569
• Log P: 0.964619
• 摩尔折射率: 97.8035 cm^3
• 极化性: 36.924 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.99
• LOG S: -3.33
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4