1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 511063
• 分子式: C20H19ClFN5O2
• 平均质量: 415.8485632
• 单一同位素质量: 415.12113077
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H19ClFN5O2/c21-17-10-16(22)4-3-14(17)12-27-13-18(24-25-27)19(28)26-8-5-20(29,6-9-26)15-2-1-7-23-11-15/h1-4,7,10-11,13,29H,5-6,8-9,12H2
• InChIKey: XSNRIBXJYGCFQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.869441
• LogD (pH = 7.4): 1.9231799
• Log P: 1.9239215
• 摩尔折射率: 117.5216 cm^3
• 极化性: 39.896652 Å^3
• 极化表面积: 84.14 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: 0.48
• LOG S: -5.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4