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

• ChemBase编号: 864691
• 分子式: C19H33N5
• 平均质量: 331.49882
• 单一同位素质量: 331.27359608
• SMILES: n1n(cc(n1)C1CC1)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C19H33N5/c1-19(2,14-22-9-3-4-10-22)15-23-11-7-17(8-12-23)24-13-18(20-21-24)16-5-6-16/h13,16-17H,3-12,14-15H2,1-2H3
• InChIKey: VDWCNRICRJHIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• IUPAC传统名: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-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): -3.33517
• LogD (pH = 7.4): -0.80092853
• Log P: 2.4142795
• 摩尔折射率: 109.945 cm^3
• 极化性: 38.27692 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: 1.7
• LOG S: -2.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6