5-chloro-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine

• ChemBase编号: 595651
• 分子式: C17H23ClN6
• 平均质量: 346.85772
• 单一同位素质量: 346.16727245
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H23ClN6/c18-14-3-4-17(19-11-14)23-9-5-16(6-10-23)24-13-15(20-21-24)12-22-7-1-2-8-22/h3-4,11,13,16H,1-2,5-10,12H2
• InChIKey: DGFCWCXQKOIGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-chloro-2-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine
• 别名: 5-chloro-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5410821
• LogD (pH = 7.4): 2.104997
• Log P: 2.3476522
• 摩尔折射率: 107.7909 cm^3
• 极化性: 36.3803 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.4
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4