1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 589109
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(noc1C)CN1CCN(C(=O)C2CN(Cc3occc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H27N5O3/c1-15-20-18(21-27-15)14-22-7-9-24(10-8-22)19(25)16-4-2-6-23(12-16)13-17-5-3-11-26-17/h3,5,11,16H,2,4,6-10,12-14H2,1H3
• InChIKey: FBQIAUMOIGCZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0847008
• LogD (pH = 7.4): -0.2891863
• Log P: 0.8959839
• 摩尔折射率: 102.0653 cm^3
• 极化性: 38.60177 Å^3
• 极化表面积: 78.85 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: 7
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.73
• 极化表面积: 78.85 Å^2
• 可自由旋转的化学键: 5