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

• ChemBase编号: 760369
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: c1(C(=O)N2CCCCC2)c(cc(cc1)Cl)OC1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1OC1CCN(CC1)C(=O)C)Cl)N1CCCCC1
• InChI: InChI=1S/C19H25ClN2O3/c1-14(23)21-11-7-16(8-12-21)25-18-13-15(20)5-6-17(18)19(24)22-9-3-2-4-10-22/h5-6,13,16H,2-4,7-12H2,1H3
• InChIKey: YXBDOTLDWKTTMT-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}ethan-1-one
• IUPAC传统名: 1-{4-[5-chloro-2-(piperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[5-chloro-2-(piperidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.99
• 极化表面积: 49.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.821678
• LogD (pH = 7.4): 1.8216783
• Log P: 1.8216783
• 摩尔折射率: 98.0621 cm^3
• 极化性: 37.59576 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3