4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine

• ChemBase编号: 545367
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1nc(cn1CC1CCN(CC(CN2CCCC2)(C)C)CC1)C1CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)Cn1nnc(c1)C1CC1)C
• InChI: InChI=1S/C20H35N5/c1-20(2,15-23-9-3-4-10-23)16-24-11-7-17(8-12-24)13-25-14-19(21-22-25)18-5-6-18/h14,17-18H,3-13,15-16H2,1-2H3
• InChIKey: DRIJEUZQRSSLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.983907
• LogD (pH = 7.4): -0.47428668
• Log P: 2.87488
• 摩尔折射率: 114.763 cm^3
• 极化性: 40.120434 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.69
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7