1-cyclobutyl-4-{4-[(3,3-diethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase编号: 537886
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1n(cc(n1)CN1CC(CC1)(CC)CC)C1CCN(CC1)C1CCC1
• Canonical SMILES: CCC1(CC)CCN(C1)Cc1nnn(c1)C1CCN(CC1)C1CCC1
• InChI: InChI=1S/C20H35N5/c1-3-20(4-2)10-13-23(16-20)14-17-15-25(22-21-17)19-8-11-24(12-9-19)18-6-5-7-18/h15,18-19H,3-14,16H2,1-2H3
• InChIKey: OXAYVFOPMQXRAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-4-{4-[(3,3-diethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine
• IUPAC传统名: 1-cyclobutyl-4-{4-[(3,3-diethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine
• 别名: 1-cyclobutyl-4-{4-[(3,3-diethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5329053
• LogD (pH = 7.4): 0.6378388
• Log P: 3.0179465
• 摩尔折射率: 114.2149 cm^3
• 极化性: 40.19525 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8