4-chloro-2-({4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 629643
• 分子式: C19H24ClN5O2
• 平均质量: 389.87916
• 单一同位素质量: 389.16185271
• SMILES: c1(nnn(c1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cc(Cl)ccc1O)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O2/c20-15-3-4-18(26)14(11-15)12-23-9-5-16(6-10-23)25-13-17(21-22-25)19(27)24-7-1-2-8-24/h3-4,11,13,16,26H,1-2,5-10,12H2
• InChIKey: HTGRTUQGAUOFLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-chloro-2-({4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.662755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52883357
• LogD (pH = 7.4): 1.1081344
• Log P: 1.3591132
• 摩尔折射率: 116.2086 cm^3
• 极化性: 39.610577 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4