1-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-hydroxyethan-1-one

• ChemBase编号: 432921
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)Oc1cc(Cl)ccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H25ClN2O4/c20-14-4-5-16(19(25)22-8-2-1-3-9-22)17(12-14)26-15-6-10-21(11-7-15)18(24)13-23/h4-5,12,15,23H,1-3,6-11,13H2
• InChIKey: AEQRZMURCWSPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-hydroxyethan-1-one
• IUPAC传统名: 1-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}-2-hydroxyethanone
• 别名: 2-{4-[5-chloro-2-(piperidin-1-ylcarbonyl)phenoxy]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0044302
• LogD (pH = 7.4): 1.0044299
• Log P: 1.0044302
• 摩尔折射率: 99.7643 cm^3
• 极化性: 38.251682 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4