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

• ChemBase编号: 394573
• 分子式: C20H26ClN5O2
• 平均质量: 403.90574
• 单一同位素质量: 403.17750278
• SMILES: c1(nnn(c1)CC1CN(Cc2c(ccc(c2)Cl)O)CCC1)C(=O)N1CCCC1
• Canonical SMILES: Clc1ccc(c(c1)CN1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H26ClN5O2/c21-17-5-6-19(27)16(10-17)13-24-7-3-4-15(11-24)12-26-14-18(22-23-26)20(28)25-8-1-2-9-25/h5-6,10,14-15,27H,1-4,7-9,11-13H2
• InChIKey: BLWMOHMDLLAPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7240095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27839276
• LogD (pH = 7.4): 1.3163108
• Log P: 1.60653
• 摩尔折射率: 120.9278 cm^3
• 极化性: 41.44417 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.26
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5