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

• ChemBase编号: 366526
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCCCCC1)C
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C18H31N5O2/c1-21-16(14-22-9-4-2-3-5-10-22)19-20-18(21)15-6-11-23(12-7-15)17(25)8-13-24/h15,24H,2-14H2,1H3
• InChIKey: FDUXFZBEFDRPQN-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}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1823494
• LogD (pH = 7.4): -0.60251427
• Log P: -0.31615222
• 摩尔折射率: 99.5782 cm^3
• 极化性: 37.559483 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.46
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5