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

• ChemBase编号: 351682
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: n1c(onc1CC1CCN(CC1)C)C1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-23-9-3-16(4-10-23)15-19-21-20(26-22-19)17-5-13-25(14-6-17)18-7-11-24(2)12-8-18/h16-18H,3-15H2,1-2H3
• InChIKey: BNFMZEAJJZSCAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.523829
• LogD (pH = 7.4): -2.0426674
• Log P: 1.587682
• 摩尔折射率: 107.218 cm^3
• 极化性: 40.818516 Å^3
• 极化表面积: 48.64 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: 1.83
• LOG S: -2.39
• 极化表面积: 48.64 Å^2
• 可自由旋转的化学键: 4