1-(furan-2-ylmethyl)-4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}piperidine

• ChemBase编号: 665266
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1CC1CCN(CC1)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H28N4O2/c1-22-8-4-15(5-9-22)13-18-20-19(25-21-18)16-6-10-23(11-7-16)14-17-3-2-12-24-17/h2-3,12,15-16H,4-11,13-14H2,1H3
• InChIKey: DQZIRUCDUXONBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.132299
• LogD (pH = 7.4): 0.31372774
• Log P: 2.334956
• 摩尔折射率: 98.7704 cm^3
• 极化性: 37.276783 Å^3
• 极化表面积: 58.54 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: 6
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.26
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5