4-[2-chloro-4-(piperidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine

• ChemBase编号: 500006
• 分子式: C18H25ClN2O4S
• 平均质量: 400.9201
• 单一同位素质量: 400.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCCCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H25ClN2O4S/c1-26(23,24)21-11-7-15(8-12-21)25-17-6-5-14(13-16(17)19)18(22)20-9-3-2-4-10-20/h5-6,13,15H,2-4,7-12H2,1H3
• InChIKey: KFLVFADIJWEZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-chloro-4-(piperidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[2-chloro-4-(piperidine-1-carbonyl)phenoxy]-1-methanesulfonylpiperidine
• 别名: 4-[2-chloro-4-(piperidin-1-ylcarbonyl)phenoxy]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3167169
• LogD (pH = 7.4): 1.316717
• Log P: 1.316717
• 摩尔折射率: 101.6631 cm^3
• 极化性: 39.91834 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.59
• LOG S: -4.33
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3