N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide

• ChemBase编号: 533901
• 分子式: C19H27ClFN3O2
• 平均质量: 383.8879832
• 单一同位素质量: 383.17758302
• SMILES: N1(C2CCN(CC(=O)Nc3c(cc(cc3)Cl)F)CC2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)CC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C19H27ClFN3O2/c20-15-3-4-18(17(21)10-15)22-19(26)12-23-8-5-16(6-9-23)24-7-1-2-14(11-24)13-25/h3-4,10,14,16,25H,1-2,5-9,11-13H2,(H,22,26)
• InChIKey: XOFWIGXXNUGWEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-{4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}acetamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.560151
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8447276
• LogD (pH = 7.4): -0.9932999
• Log P: 1.5344993
• 摩尔折射率: 103.2658 cm^3
• 极化性: 39.24557 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.13
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5