1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 454503
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(noc1C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-15-20-18(21-26-15)14-22-11-6-17(7-12-22)24-10-4-5-16(13-24)19(25)23-8-2-3-9-23/h16-17H,2-14H2,1H3
• InChIKey: WBVUIFTYZDFUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9201772
• LogD (pH = 7.4): -1.7928607
• Log P: 0.6964417
• 摩尔折射率: 102.0038 cm^3
• 极化性: 38.75625 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.77
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4