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

• ChemBase编号: 445683
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: CC(CN1CCCC1)(CN1CCC(CC1)n1nnc(c1)C1CCCC1)C
• InChI: InChI=1S/C21H37N5/c1-21(2,16-24-11-5-6-12-24)17-25-13-9-19(10-14-25)26-15-20(22-23-26)18-7-3-4-8-18/h15,18-19H,3-14,16-17H2,1-2H3
• InChIKey: INVCQCNLMSEXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-1-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperidine
• 别名: 4-(4-cyclopentyl-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): -2.446042
• LogD (pH = 7.4): 0.08819866
• Log P: 3.3034167
• 摩尔折射率: 119.147 cm^3
• 极化性: 41.96395 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: 2.81
• LOG S: -3.22
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6