1-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 512484
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1c(onc1CCC(C)C)CN1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: CC(CCc1noc(n1)CN1CCC(CC1)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C18H31N5O2/c1-14(2)3-4-16-20-18(25-21-16)13-22-9-5-15(6-10-22)23-11-7-17(24)19-8-12-23/h14-15H,3-13H2,1-2H3,(H,19,24)
• InChIKey: DDKDVYAPLWPMBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1,4-diazepan-5-one
• 别名: 1-(1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.147363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3152235
• LogD (pH = 7.4): -0.6209424
• Log P: 1.2206537
• 摩尔折射率: 98.5307 cm^3
• 极化性: 37.64039 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -0.47
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5