1-{4-[4-chloro-2-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 563444
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: c1(C(=O)N2CC(O)CCC2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: OC1CCCN(C1)C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25ClN2O4/c1-13(23)21-9-6-16(7-10-21)26-18-5-4-14(20)11-17(18)19(25)22-8-2-3-15(24)12-22/h4-5,11,15-16,24H,2-3,6-10,12H2,1H3
• InChIKey: CYUOSMMKQUHLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-chloro-2-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-chloro-2-(3-hydroxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-{2-[(1-acetylpiperidin-4-yl)oxy]-5-chlorobenzoyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.866878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7467745
• LogD (pH = 7.4): 0.7467746
• Log P: 0.7467746
• 摩尔折射率: 99.4236 cm^3
• 极化性: 38.240925 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3